ethane;N-[2-hydroxy-4-[2-(methylaminomethyl)phenyl]butyl]-N-[2-[2-methyl-5-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)phenyl]butyl]formamide

C33H49N3O4 — CID 142589681

IUPACethane;N-[2-hydroxy-4-[2-(methylaminomethyl)phenyl]butyl]-N-[2-[2-methyl-5-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)phenyl]butyl]formamide
SMILESCC.CCC(CN(C=O)CC(O)CCc1ccccc1CNC)c1cc(C(=O)N2C3CCC2COC3)ccc1C
InChIInChI=1S/C31H43N3O4.C2H6/c1-4-23(17-33(21-35)18-29(36)14-11-24-7-5-6-8-26(24)16-32-3)30-15-25(10-9-22(30)2)31(37)34-27-12-13-28(34)20-38-19-27;1-2/h5-10,15,21,23,27-29,32,36H,4,11-14,16-20H2,1-3H3;1-2H3
InChIKeyRMELKFYPKYLOIA-UHFFFAOYSA-N
MW551.77 g/mol
LogP4.69
Rot. Bonds13

About ethane;N-[2-hydroxy-4-[2-(methylaminomethyl)phenyl]butyl]-N-[2-[2-methyl-5-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)phenyl]butyl]formamide

ethane;N-[2-hydroxy-4-[2-(methylaminomethyl)phenyl]butyl]-N-[2-[2-methyl-5-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)phenyl]butyl]formamide (PubChem CID 142589681) has the molecular formula C33H49N3O4 and a molecular weight of 551.77 g/mol. Its IUPAC name is ethane;N-[2-hydroxy-4-[2-(methylaminomethyl)phenyl]butyl]-N-[2-[2-methyl-5-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)phenyl]butyl]formamide.

Molecular Properties

Compound Nameethane;N-[2-hydroxy-4-[2-(methylaminomethyl)phenyl]butyl]-N-[2-[2-methyl-5-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)phenyl]butyl]formamide
PubChem CID142589681
Molecular FormulaC33H49N3O4
Molecular Weight551.77 g/mol
Exact Mass551.37
IUPAC Nameethane;N-[2-hydroxy-4-[2-(methylaminomethyl)phenyl]butyl]-N-[2-[2-methyl-5-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)phenyl]butyl]formamide
SMILESCC.CCC(CN(C=O)CC(O)CCc1ccccc1CNC)c1cc(C(=O)N2C3CCC2COC3)ccc1C
InChIInChI=1S/C31H43N3O4.C2H6/c1-4-23(17-33(21-35)18-29(36)14-11-24-7-5-6-8-26(24)16-32-3)30-15-25(10-9-22(30)2)31(37)34-27-12-13-28(34)20-38-19-27;1-2/h5-10,15,21,23,27-29,32,36H,4,11-14,16-20H2,1-3H3;1-2H3
InChIKeyRMELKFYPKYLOIA-UHFFFAOYSA-N
XLogP4.69
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.77
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethane;N-[2-hydroxy-4-[2-(methylaminomethyl)phenyl]butyl]-N-[2-[2-methyl-5-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)phenyl]butyl]formamide with MolForge

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Related Compounds

N-[4-[2-(aminomethyl)phenyl]butyl]-N-[2-[2-methyl-5-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)phenyl]ethyl]formamide
CID 142589717
2-ethoxy-N-[2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-4-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)benzamide
CID 130429482
2-ethoxy-4-[(5S)-3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl]benzoic acid
CID 175868740
N-[(2S)-3-(2,3-dihydro-1H-inden-2-ylamino)-2-hydroxypropyl]-2-ethoxy-4-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)benzamide
CID 118918169
(4R)-4-hydroxy-1-[2-methoxy-4-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)phenyl]-4-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]butan-1-one
CID 159421018
2-[3-(2,3-dihydro-1H-inden-2-ylamino)-2-hydroxypropyl]-4-ethyl-6-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)phthalazin-1-one
CID 155283948
3-oxa-8-azabicyclo[3.2.1]octan-8-yl-(4-propan-2-yloxyphenyl)methanone
CID 71795929
1-ethyl-4-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-8-(3-oxa-9-azabicyclo[3.3.1]nonane-9-carbonyl)-2,3-dihydro-1,4-benzodiazepin-5-one
CID 166927200
(4S)-6-(2,3-dihydro-1H-inden-2-yl)-4-hydroxy-1-[4-(3-oxa-9-azabicyclo[3.3.1]nonane-9-carbonyl)phenyl]hexan-1-one
CID 159255305
[(3S)-3-[(1R)-2-(4-ethylcyclohexyl)-1-hydroxyethyl]-1,2,3,4-tetrahydroisoquinolin-8-yl]-(3-oxa-9-azabicyclo[3.3.1]nonan-9-yl)methanone
CID 175840059
N-methyl-4-(2-methylphenyl)-1-(oxan-4-yl)butan-2-amine
CID 105138690
[3-(cyclopropylmethylidene)-8-azabicyclo[3.2.1]octan-8-yl]-(3-fluoro-4-methylphenyl)methanone
CID 139029032

Frequently Asked Questions

What is the IUPAC name of ethane;N-[2-hydroxy-4-[2-(methylaminomethyl)phenyl]butyl]-N-[2-[2-methyl-5-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)phenyl]butyl]formamide?
The IUPAC name of ethane;N-[2-hydroxy-4-[2-(methylaminomethyl)phenyl]butyl]-N-[2-[2-methyl-5-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)phenyl]butyl]formamide (CID 142589681) is ethane;N-[2-hydroxy-4-[2-(methylaminomethyl)phenyl]butyl]-N-[2-[2-methyl-5-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)phenyl]butyl]formamide.
What is the SMILES notation for ethane;N-[2-hydroxy-4-[2-(methylaminomethyl)phenyl]butyl]-N-[2-[2-methyl-5-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)phenyl]butyl]formamide?
The canonical SMILES for ethane;N-[2-hydroxy-4-[2-(methylaminomethyl)phenyl]butyl]-N-[2-[2-methyl-5-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)phenyl]butyl]formamide is CC.CCC(CN(C=O)CC(O)CCc1ccccc1CNC)c1cc(C(=O)N2C3CCC2COC3)ccc1C.
What is the InChIKey of ethane;N-[2-hydroxy-4-[2-(methylaminomethyl)phenyl]butyl]-N-[2-[2-methyl-5-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)phenyl]butyl]formamide?
The InChIKey is RMELKFYPKYLOIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43N3O4.C2H6/c1-4-23(17-33(21-35)18-29(36)14-11-24-7-5-6-8-26(24)16-32-3)30-15-25(10-9-22(30)2)31(37)34-27-12-13-28(34)20-38-19-27;1-2/h5-10,15,21,23,27-29,32,36H,4,11-14,16-20H2,1-3H3;1-2H3.
What are the key properties of ethane;N-[2-hydroxy-4-[2-(methylaminomethyl)phenyl]butyl]-N-[2-[2-methyl-5-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)phenyl]butyl]formamide?
ethane;N-[2-hydroxy-4-[2-(methylaminomethyl)phenyl]butyl]-N-[2-[2-methyl-5-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)phenyl]butyl]formamide has a molecular weight of 551.77 g/mol, XLogP of 4.69, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-[2-hydroxy-4-[2-(methylaminomethyl)phenyl]butyl]-N-[2-[2-methyl-5-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)phenyl]butyl]formamide is sourced from PubChem (CID 142589681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).