N-[2-butoxy-5-[(1R)-2-[2-[4-(4-ethoxyanilino)phenyl]ethylamino]-1-hydroxyethyl]phenyl]formamide

C29H37N3O4 — CID 89129743

IUPACN-[2-butoxy-5-[(1R)-2-[2-[4-(4-ethoxyanilino)phenyl]ethylamino]-1-hydroxyethyl]phenyl]formamide
SMILESCCCCOc1ccc([C@@H](O)CNCCc2ccc(Nc3ccc(OCC)cc3)cc2)cc1NC=O
InChIInChI=1S/C29H37N3O4/c1-3-5-18-36-29-15-8-23(19-27(29)31-21-33)28(34)20-30-17-16-22-6-9-24(10-7-22)32-25-11-13-26(14-12-25)35-4-2/h6-15,19,21,28,30,32,34H,3-5,16-18,20H2,1-2H3,(H,31,33)/t28-/m0/s1
InChIKeyFVNMRJGIGSHAJN-NDEPHWFRSA-N
MW491.63 g/mol
LogP5.44
Rot. Bonds16

About N-[2-butoxy-5-[(1R)-2-[2-[4-(4-ethoxyanilino)phenyl]ethylamino]-1-hydroxyethyl]phenyl]formamide

N-[2-butoxy-5-[(1R)-2-[2-[4-(4-ethoxyanilino)phenyl]ethylamino]-1-hydroxyethyl]phenyl]formamide (PubChem CID 89129743) has the molecular formula C29H37N3O4 and a molecular weight of 491.63 g/mol. Its IUPAC name is N-[2-butoxy-5-[(1R)-2-[2-[4-(4-ethoxyanilino)phenyl]ethylamino]-1-hydroxyethyl]phenyl]formamide.

Molecular Properties

Compound NameN-[2-butoxy-5-[(1R)-2-[2-[4-(4-ethoxyanilino)phenyl]ethylamino]-1-hydroxyethyl]phenyl]formamide
PubChem CID89129743
Molecular FormulaC29H37N3O4
Molecular Weight491.63 g/mol
Exact Mass491.28
IUPAC NameN-[2-butoxy-5-[(1R)-2-[2-[4-(4-ethoxyanilino)phenyl]ethylamino]-1-hydroxyethyl]phenyl]formamide
SMILESCCCCOc1ccc([C@@H](O)CNCCc2ccc(Nc3ccc(OCC)cc3)cc2)cc1NC=O
InChIInChI=1S/C29H37N3O4/c1-3-5-18-36-29-15-8-23(19-27(29)31-21-33)28(34)20-30-17-16-22-6-9-24(10-7-22)32-25-11-13-26(14-12-25)35-4-2/h6-15,19,21,28,30,32,34H,3-5,16-18,20H2,1-2H3,(H,31,33)/t28-/m0/s1
InChIKeyFVNMRJGIGSHAJN-NDEPHWFRSA-N
XLogP5.44
TPSA91.85 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.63
LogP ≤ 55.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-butoxy-5-[(1R)-2-[2-[4-(4-ethoxy-3-phenylanilino)phenyl]ethylamino]-1-hydroxyethyl]benzoate
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CID 10411388
N-[5-[2-[2-[4-[2-(1-adamantyl)ethoxy]phenyl]ethylamino]-1-hydroxyethyl]-2-phenylmethoxyphenyl]formamide
CID 90780049
N-[2-hydroxy-5-[(1R)-1-hydroxy-2-[2-[4-(4-methyl-3-phenylanilino)phenyl]ethylamino]ethyl]phenyl]formamide
CID 59088095
N-[5-[(1R)-2-[2-[4-[4-(2-amino-2-methylpropoxy)anilino]phenyl]ethylamino]-1-[tert-butyl(dimethyl)silyl]oxyethyl]-2-phenylmethoxyphenyl]formamide
CID 87154233
N-[5-[(1R)-2-[2-[4-[2-[3-[(1R)-1-[3-[di(propan-2-yl)amino]phenyl]propyl]-4-hydroxyphenyl]ethoxy]phenyl]ethylamino]-1-hydroxyethyl]-2-hydroxyphenyl]formamide
CID 87628187
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CID 10289108
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CID 11317990
N-[5-[(1R)-2-[2-[4-[[(2R)-2-amino-2-phenylethyl]amino]phenyl]ethylamino]-1-hydroxyethyl]-2-hydroxyphenyl]formamide
CID 11178908
4-[2-[2-[4-(3,4-dimethoxyanilino)phenyl]ethylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol
CID 59119423
2-(pentylamino)-1-(4-propoxyphenyl)ethanol
CID 82314080
2-ethoxy-4-[4-[2-[[(2R)-2-hydroxy-2-[3-(methanesulfonamido)-4-phenylmethoxyphenyl]ethyl]amino]ethoxy]phenyl]benzoic acid
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Frequently Asked Questions

What is the IUPAC name of N-[2-butoxy-5-[(1R)-2-[2-[4-(4-ethoxyanilino)phenyl]ethylamino]-1-hydroxyethyl]phenyl]formamide?
The IUPAC name of N-[2-butoxy-5-[(1R)-2-[2-[4-(4-ethoxyanilino)phenyl]ethylamino]-1-hydroxyethyl]phenyl]formamide (CID 89129743) is N-[2-butoxy-5-[(1R)-2-[2-[4-(4-ethoxyanilino)phenyl]ethylamino]-1-hydroxyethyl]phenyl]formamide.
What is the SMILES notation for N-[2-butoxy-5-[(1R)-2-[2-[4-(4-ethoxyanilino)phenyl]ethylamino]-1-hydroxyethyl]phenyl]formamide?
The canonical SMILES for N-[2-butoxy-5-[(1R)-2-[2-[4-(4-ethoxyanilino)phenyl]ethylamino]-1-hydroxyethyl]phenyl]formamide is CCCCOc1ccc([C@@H](O)CNCCc2ccc(Nc3ccc(OCC)cc3)cc2)cc1NC=O.
What is the InChIKey of N-[2-butoxy-5-[(1R)-2-[2-[4-(4-ethoxyanilino)phenyl]ethylamino]-1-hydroxyethyl]phenyl]formamide?
The InChIKey is FVNMRJGIGSHAJN-NDEPHWFRSA-N. The full InChI is InChI=1S/C29H37N3O4/c1-3-5-18-36-29-15-8-23(19-27(29)31-21-33)28(34)20-30-17-16-22-6-9-24(10-7-22)32-25-11-13-26(14-12-25)35-4-2/h6-15,19,21,28,30,32,34H,3-5,16-18,20H2,1-2H3,(H,31,33)/t28-/m0/s1.
What are the key properties of N-[2-butoxy-5-[(1R)-2-[2-[4-(4-ethoxyanilino)phenyl]ethylamino]-1-hydroxyethyl]phenyl]formamide?
N-[2-butoxy-5-[(1R)-2-[2-[4-(4-ethoxyanilino)phenyl]ethylamino]-1-hydroxyethyl]phenyl]formamide has a molecular weight of 491.63 g/mol, XLogP of 5.44, 16 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-butoxy-5-[(1R)-2-[2-[4-(4-ethoxyanilino)phenyl]ethylamino]-1-hydroxyethyl]phenyl]formamide is sourced from PubChem (CID 89129743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).