N-(4-aminobutyl)-2-[hydroxy-(4-methoxyphenyl)-[4-(4-methylphenoxy)phenyl]methyl]butanamide;deuterioethane;2-[hydroxy-(4-methoxyphenyl)-[4-(4-methylphenoxy)phenyl]methyl]butanoic acid;methane;tritiomethane

C58H76N2O9 — CID 161059122

IUPACN-(4-aminobutyl)-2-[hydroxy-(4-methoxyphenyl)-[4-(4-methylphenoxy)phenyl]methyl]butanamide;deuterioethane;2-[hydroxy-(4-methoxyphenyl)-[4-(4-methylphenoxy)phenyl]methyl]butanoic acid;methane;tritiomethane
SMILESC.CCC(C(=O)NCCCCN)C(O)(c1ccc(OC)cc1)c1ccc(Oc2ccc(C)cc2)cc1.CCC(C(=O)O)C(O)(c1ccc(OC)cc1)c1ccc(Oc2ccc(C)cc2)cc1.[2H]CC.[3H]C
InChIInChI=1S/C29H36N2O4.C25H26O5.C2H6.2CH4/c1-4-27(28(32)31-20-6-5-19-30)29(33,22-9-15-24(34-3)16-10-22)23-11-17-26(18-12-23)35-25-13-7-21(2)8-14-25;1-4-23(24(26)27)25(28,18-7-13-20(29-3)14-8-18)19-9-15-22(16-10-19)30-21-11-5-17(2)6-12-21;1-2;;/h7-18,27,33H,4-6,19-20,30H2,1-3H3,(H,31,32);5-16,23,28H,4H2,1-3H3,(H,26,27);1-2H3;2*1H4/i;;1D;1T;
InChIKeyUDDUPFXDSNVPRE-KVBKQOSHSA-N
MW948.27 g/mol
LogP12.35
Rot. Bonds20

About N-(4-aminobutyl)-2-[hydroxy-(4-methoxyphenyl)-[4-(4-methylphenoxy)phenyl]methyl]butanamide;deuterioethane;2-[hydroxy-(4-methoxyphenyl)-[4-(4-methylphenoxy)phenyl]methyl]butanoic acid;methane;tritiomethane

N-(4-aminobutyl)-2-[hydroxy-(4-methoxyphenyl)-[4-(4-methylphenoxy)phenyl]methyl]butanamide;deuterioethane;2-[hydroxy-(4-methoxyphenyl)-[4-(4-methylphenoxy)phenyl]methyl]butanoic acid;methane;tritiomethane (PubChem CID 161059122) has the molecular formula C58H76N2O9 and a molecular weight of 948.27 g/mol. Its IUPAC name is N-(4-aminobutyl)-2-[hydroxy-(4-methoxyphenyl)-[4-(4-methylphenoxy)phenyl]methyl]butanamide;deuterioethane;2-[hydroxy-(4-methoxyphenyl)-[4-(4-methylphenoxy)phenyl]methyl]butanoic acid;methane;tritiomethane.

Molecular Properties

Compound NameN-(4-aminobutyl)-2-[hydroxy-(4-methoxyphenyl)-[4-(4-methylphenoxy)phenyl]methyl]butanamide;deuterioethane;2-[hydroxy-(4-methoxyphenyl)-[4-(4-methylphenoxy)phenyl]methyl]butanoic acid;methane;tritiomethane
PubChem CID161059122
Molecular FormulaC58H76N2O9
Molecular Weight948.27 g/mol
Exact Mass947.57
IUPAC NameN-(4-aminobutyl)-2-[hydroxy-(4-methoxyphenyl)-[4-(4-methylphenoxy)phenyl]methyl]butanamide;deuterioethane;2-[hydroxy-(4-methoxyphenyl)-[4-(4-methylphenoxy)phenyl]methyl]butanoic acid;methane;tritiomethane
SMILESC.CCC(C(=O)NCCCCN)C(O)(c1ccc(OC)cc1)c1ccc(Oc2ccc(C)cc2)cc1.CCC(C(=O)O)C(O)(c1ccc(OC)cc1)c1ccc(Oc2ccc(C)cc2)cc1.[2H]CC.[3H]C
InChIInChI=1S/C29H36N2O4.C25H26O5.C2H6.2CH4/c1-4-27(28(32)31-20-6-5-19-30)29(33,22-9-15-24(34-3)16-10-22)23-11-17-26(18-12-23)35-25-13-7-21(2)8-14-25;1-4-23(24(26)27)25(28,18-7-13-20(29-3)14-8-18)19-9-15-22(16-10-19)30-21-11-5-17(2)6-12-21;1-2;;/h7-18,27,33H,4-6,19-20,30H2,1-3H3,(H,31,32);5-16,23,28H,4H2,1-3H3,(H,26,27);1-2H3;2*1H4/i;;1D;1T;
InChIKeyUDDUPFXDSNVPRE-KVBKQOSHSA-N
XLogP12.35
TPSA169.80 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500948.27
LogP ≤ 512.35
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-(4-aminobutyl)-2-[hydroxy-(4-methoxyphenyl)-[4-(4-methylphenoxy)phenyl]methyl]butanamide;deuterioethane;2-[hydroxy-(4-methoxyphenyl)-[4-(4-methylphenoxy)phenyl]methyl]butanoic acid;methane;tritiomethane with MolForge

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Related Compounds

(3S,4R,6R)-6-[(3S,4R,6R)-2-(6-aminohexylcarbamoyl)-4,5-dihydroxy-6-methoxyoxan-3-yl]oxy-4,5-dihydroxy-N-[2-[2-[hydroxy-(4-methoxyphenyl)-[4-(4-methylphenoxy)phenyl]methyl]butanoylamino]ethyl]-3-methoxyoxane-2-carboxamide;2-[hydroxy-(4-methoxyphenyl)-[4-(4-methylphenoxy)phenyl]methyl]butanoic acid
CID 159808772
2-ethyl-3-hydroxy-3-(4-methoxyphenyl)pentanoic acid
CID 62396819
N-(3-aminopropyl)-2-(4-methylphenoxy)propanamide;hydrochloride
CID 119407044
(2S)-2-(4-methoxyphenyl)sulfanyl-N-pentylpropanamide
CID 38016340
N-[2-[(4-methoxybenzoyl)amino]ethyl]-4-methylbenzamide
CID 108537787
(2R)-2-(4-methoxyphenyl)sulfanyl-N-[2-(4-methylphenyl)sulfanylethyl]propanamide
CID 30400150
ethane;1-methoxy-4-(4-methylphenoxy)benzene;sulfur monoxide
CID 91209459
ethane;methanesulfonic acid;[4-[4-(4-methoxyphenoxy)phenoxy]phenyl]-(4-methylphenyl)methanone
CID 90873259
N-(2-aminoethyl)-2-(4-methoxyphenyl)sulfanylpropanamide
CID 119382103
(2S)-6-amino-2-[(4-methoxybenzoyl)amino]hexanoic acid
CID 54464551
N-butyl-2-[(4-methoxyphenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]butanamide
CID 132714807
N-(4-aminobutyl)-2-(4-methylphenyl)acetamide
CID 60895939

Frequently Asked Questions

What is the IUPAC name of N-(4-aminobutyl)-2-[hydroxy-(4-methoxyphenyl)-[4-(4-methylphenoxy)phenyl]methyl]butanamide;deuterioethane;2-[hydroxy-(4-methoxyphenyl)-[4-(4-methylphenoxy)phenyl]methyl]butanoic acid;methane;tritiomethane?
The IUPAC name of N-(4-aminobutyl)-2-[hydroxy-(4-methoxyphenyl)-[4-(4-methylphenoxy)phenyl]methyl]butanamide;deuterioethane;2-[hydroxy-(4-methoxyphenyl)-[4-(4-methylphenoxy)phenyl]methyl]butanoic acid;methane;tritiomethane (CID 161059122) is N-(4-aminobutyl)-2-[hydroxy-(4-methoxyphenyl)-[4-(4-methylphenoxy)phenyl]methyl]butanamide;deuterioethane;2-[hydroxy-(4-methoxyphenyl)-[4-(4-methylphenoxy)phenyl]methyl]butanoic acid;methane;tritiomethane.
What is the SMILES notation for N-(4-aminobutyl)-2-[hydroxy-(4-methoxyphenyl)-[4-(4-methylphenoxy)phenyl]methyl]butanamide;deuterioethane;2-[hydroxy-(4-methoxyphenyl)-[4-(4-methylphenoxy)phenyl]methyl]butanoic acid;methane;tritiomethane?
The canonical SMILES for N-(4-aminobutyl)-2-[hydroxy-(4-methoxyphenyl)-[4-(4-methylphenoxy)phenyl]methyl]butanamide;deuterioethane;2-[hydroxy-(4-methoxyphenyl)-[4-(4-methylphenoxy)phenyl]methyl]butanoic acid;methane;tritiomethane is C.CCC(C(=O)NCCCCN)C(O)(c1ccc(OC)cc1)c1ccc(Oc2ccc(C)cc2)cc1.CCC(C(=O)O)C(O)(c1ccc(OC)cc1)c1ccc(Oc2ccc(C)cc2)cc1.[2H]CC.[3H]C.
What is the InChIKey of N-(4-aminobutyl)-2-[hydroxy-(4-methoxyphenyl)-[4-(4-methylphenoxy)phenyl]methyl]butanamide;deuterioethane;2-[hydroxy-(4-methoxyphenyl)-[4-(4-methylphenoxy)phenyl]methyl]butanoic acid;methane;tritiomethane?
The InChIKey is UDDUPFXDSNVPRE-KVBKQOSHSA-N. The full InChI is InChI=1S/C29H36N2O4.C25H26O5.C2H6.2CH4/c1-4-27(28(32)31-20-6-5-19-30)29(33,22-9-15-24(34-3)16-10-22)23-11-17-26(18-12-23)35-25-13-7-21(2)8-14-25;1-4-23(24(26)27)25(28,18-7-13-20(29-3)14-8-18)19-9-15-22(16-10-19)30-21-11-5-17(2)6-12-21;1-2;;/h7-18,27,33H,4-6,19-20,30H2,1-3H3,(H,31,32);5-16,23,28H,4H2,1-3H3,(H,26,27);1-2H3;2*1H4/i;;1D;1T;.
What are the key properties of N-(4-aminobutyl)-2-[hydroxy-(4-methoxyphenyl)-[4-(4-methylphenoxy)phenyl]methyl]butanamide;deuterioethane;2-[hydroxy-(4-methoxyphenyl)-[4-(4-methylphenoxy)phenyl]methyl]butanoic acid;methane;tritiomethane?
N-(4-aminobutyl)-2-[hydroxy-(4-methoxyphenyl)-[4-(4-methylphenoxy)phenyl]methyl]butanamide;deuterioethane;2-[hydroxy-(4-methoxyphenyl)-[4-(4-methylphenoxy)phenyl]methyl]butanoic acid;methane;tritiomethane has a molecular weight of 948.27 g/mol, XLogP of 12.35, 20 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-aminobutyl)-2-[hydroxy-(4-methoxyphenyl)-[4-(4-methylphenoxy)phenyl]methyl]butanamide;deuterioethane;2-[hydroxy-(4-methoxyphenyl)-[4-(4-methylphenoxy)phenyl]methyl]butanoic acid;methane;tritiomethane is sourced from PubChem (CID 161059122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).