4-[(2S)-2-[(4-hydroxy-3-methoxyphenyl)methylamino]propyl]-N-[(1S)-1-naphthalen-1-ylethyl]benzamide

C30H32N2O3 — CID 67930929

IUPAC4-[(2S)-2-[(4-hydroxy-3-methoxyphenyl)methylamino]propyl]-N-[(1S)-1-naphthalen-1-ylethyl]benzamide
SMILESCOc1cc(CN[C@@H](C)Cc2ccc(C(=O)N[C@@H](C)c3cccc4ccccc34)cc2)ccc1O
InChIInChI=1S/C30H32N2O3/c1-20(31-19-23-13-16-28(33)29(18-23)35-3)17-22-11-14-25(15-12-22)30(34)32-21(2)26-10-6-8-24-7-4-5-9-27(24)26/h4-16,18,20-21,31,33H,17,19H2,1-3H3,(H,32,34)/t20-,21-/m0/s1
InChIKeyVDTSTCZYAUCYDB-SFTDATJTSA-N
MW468.60 g/mol
LogP5.77
Rot. Bonds9

About 4-[(2S)-2-[(4-hydroxy-3-methoxyphenyl)methylamino]propyl]-N-[(1S)-1-naphthalen-1-ylethyl]benzamide

4-[(2S)-2-[(4-hydroxy-3-methoxyphenyl)methylamino]propyl]-N-[(1S)-1-naphthalen-1-ylethyl]benzamide (PubChem CID 67930929) has the molecular formula C30H32N2O3 and a molecular weight of 468.60 g/mol. Its IUPAC name is 4-[(2S)-2-[(4-hydroxy-3-methoxyphenyl)methylamino]propyl]-N-[(1S)-1-naphthalen-1-ylethyl]benzamide.

Molecular Properties

Compound Name4-[(2S)-2-[(4-hydroxy-3-methoxyphenyl)methylamino]propyl]-N-[(1S)-1-naphthalen-1-ylethyl]benzamide
PubChem CID67930929
Molecular FormulaC30H32N2O3
Molecular Weight468.60 g/mol
Exact Mass468.24
IUPAC Name4-[(2S)-2-[(4-hydroxy-3-methoxyphenyl)methylamino]propyl]-N-[(1S)-1-naphthalen-1-ylethyl]benzamide
SMILESCOc1cc(CN[C@@H](C)Cc2ccc(C(=O)N[C@@H](C)c3cccc4ccccc34)cc2)ccc1O
InChIInChI=1S/C30H32N2O3/c1-20(31-19-23-13-16-28(33)29(18-23)35-3)17-22-11-14-25(15-12-22)30(34)32-21(2)26-10-6-8-24-7-4-5-9-27(24)26/h4-16,18,20-21,31,33H,17,19H2,1-3H3,(H,32,34)/t20-,21-/m0/s1
InChIKeyVDTSTCZYAUCYDB-SFTDATJTSA-N
XLogP5.77
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.60
LogP ≤ 55.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-methoxy-4-[[[(1S)-1-(2-methoxyphenyl)ethyl]amino]methyl]phenol
CID 28624338
3-(4-hydroxy-3-methoxyphenyl)-2-naphthalen-1-ylpropanoic acid
CID 83955219
N-[2-methoxy-5-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]phenyl]-N-methylbenzamide
CID 24956981
2-methoxy-4-[[1-(2-methylphenyl)ethylamino]methyl]phenol
CID 43181528
4-(chloromethyl)-N-[(1S)-1-(2-methoxyphenyl)ethyl]benzamide
CID 81389735
(2S)-2-benzamido-3-(4-hydroxy-3-methoxyphenyl)propanoic acid
CID 12681284
3,5-dichloro-4-hydroxy-N-[(1R)-1-naphthalen-1-ylethyl]benzamide
CID 59038441
N-(1-naphthalen-1-ylethyl)-4-propan-2-ylsulfonylbenzamide
CID 55757507
methyl (2R)-2-benzamido-3-(4-hydroxy-3-methoxyphenyl)propanoate
CID 720743
N-[(3-chloro-4-methoxyphenyl)methyl]-1-naphthalen-1-ylethanamine;hydrochloride
CID 18357734
5,6,7-trimethoxy-N-(1-naphthalen-1-ylethyl)-1H-indole-2-carboxamide
CID 77386847
4-[(2R)-2-(ethylamino)propyl]-2-methoxyphenol
CID 100950888

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-[(4-hydroxy-3-methoxyphenyl)methylamino]propyl]-N-[(1S)-1-naphthalen-1-ylethyl]benzamide?
The IUPAC name of 4-[(2S)-2-[(4-hydroxy-3-methoxyphenyl)methylamino]propyl]-N-[(1S)-1-naphthalen-1-ylethyl]benzamide (CID 67930929) is 4-[(2S)-2-[(4-hydroxy-3-methoxyphenyl)methylamino]propyl]-N-[(1S)-1-naphthalen-1-ylethyl]benzamide.
What is the SMILES notation for 4-[(2S)-2-[(4-hydroxy-3-methoxyphenyl)methylamino]propyl]-N-[(1S)-1-naphthalen-1-ylethyl]benzamide?
The canonical SMILES for 4-[(2S)-2-[(4-hydroxy-3-methoxyphenyl)methylamino]propyl]-N-[(1S)-1-naphthalen-1-ylethyl]benzamide is COc1cc(CN[C@@H](C)Cc2ccc(C(=O)N[C@@H](C)c3cccc4ccccc34)cc2)ccc1O.
What is the InChIKey of 4-[(2S)-2-[(4-hydroxy-3-methoxyphenyl)methylamino]propyl]-N-[(1S)-1-naphthalen-1-ylethyl]benzamide?
The InChIKey is VDTSTCZYAUCYDB-SFTDATJTSA-N. The full InChI is InChI=1S/C30H32N2O3/c1-20(31-19-23-13-16-28(33)29(18-23)35-3)17-22-11-14-25(15-12-22)30(34)32-21(2)26-10-6-8-24-7-4-5-9-27(24)26/h4-16,18,20-21,31,33H,17,19H2,1-3H3,(H,32,34)/t20-,21-/m0/s1.
What are the key properties of 4-[(2S)-2-[(4-hydroxy-3-methoxyphenyl)methylamino]propyl]-N-[(1S)-1-naphthalen-1-ylethyl]benzamide?
4-[(2S)-2-[(4-hydroxy-3-methoxyphenyl)methylamino]propyl]-N-[(1S)-1-naphthalen-1-ylethyl]benzamide has a molecular weight of 468.60 g/mol, XLogP of 5.77, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-2-[(4-hydroxy-3-methoxyphenyl)methylamino]propyl]-N-[(1S)-1-naphthalen-1-ylethyl]benzamide is sourced from PubChem (CID 67930929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).