4-(aminomethyl)-N-[1-[3-(4-methoxyphenyl)phenyl]-2-phenylethyl]cyclohexane-1-carboxamide

C29H34N2O2 — CID 25253957

IUPAC4-(aminomethyl)-N-[1-[3-(4-methoxyphenyl)phenyl]-2-phenylethyl]cyclohexane-1-carboxamide
SMILESCOc1ccc(-c2cccc(C(Cc3ccccc3)NC(=O)C3CCC(CN)CC3)c2)cc1
InChIInChI=1S/C29H34N2O2/c1-33-27-16-14-23(15-17-27)25-8-5-9-26(19-25)28(18-21-6-3-2-4-7-21)31-29(32)24-12-10-22(20-30)11-13-24/h2-9,14-17,19,22,24,28H,10-13,18,20,30H2,1H3,(H,31,32)
InChIKeyUBIYOCWWOCUHJF-UHFFFAOYSA-N
MW442.60 g/mol
LogP5.53
Rot. Bonds8

About 4-(aminomethyl)-N-[1-[3-(4-methoxyphenyl)phenyl]-2-phenylethyl]cyclohexane-1-carboxamide

4-(aminomethyl)-N-[1-[3-(4-methoxyphenyl)phenyl]-2-phenylethyl]cyclohexane-1-carboxamide (PubChem CID 25253957) has the molecular formula C29H34N2O2 and a molecular weight of 442.60 g/mol. Its IUPAC name is 4-(aminomethyl)-N-[1-[3-(4-methoxyphenyl)phenyl]-2-phenylethyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-(aminomethyl)-N-[1-[3-(4-methoxyphenyl)phenyl]-2-phenylethyl]cyclohexane-1-carboxamide
PubChem CID25253957
Molecular FormulaC29H34N2O2
Molecular Weight442.60 g/mol
Exact Mass442.26
IUPAC Name4-(aminomethyl)-N-[1-[3-(4-methoxyphenyl)phenyl]-2-phenylethyl]cyclohexane-1-carboxamide
SMILESCOc1ccc(-c2cccc(C(Cc3ccccc3)NC(=O)C3CCC(CN)CC3)c2)cc1
InChIInChI=1S/C29H34N2O2/c1-33-27-16-14-23(15-17-27)25-8-5-9-26(19-25)28(18-21-6-3-2-4-7-21)31-29(32)24-12-10-22(20-30)11-13-24/h2-9,14-17,19,22,24,28H,10-13,18,20,30H2,1H3,(H,31,32)
InChIKeyUBIYOCWWOCUHJF-UHFFFAOYSA-N
XLogP5.53
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.60
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(aminomethyl)-N-[1-[3-[4-(aminomethyl)phenyl]phenyl]-2-phenylethyl]cyclohexane-1-carboxamide
CID 25254118
4-(aminomethyl)-N-[1-[3-(3-aminophenyl)phenyl]-2-phenylethyl]cyclohexane-1-carboxamide
CID 25253636
2-amino-5-[3-[1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]phenyl]benzoic acid
CID 25254573
N-[(1R)-1-[3-(3-amino-1H-indazol-6-yl)phenyl]-2-phenylethyl]-4-(aminomethyl)cyclohexane-1-carboxamide
CID 25253020
4-(aminomethyl)-N-[1-[3-[2-(methanesulfonamido)phenyl]phenyl]-2-phenylethyl]cyclohexane-1-carboxamide
CID 25253794
4-(aminomethyl)-N-[1-[4-(3-hydroxyphenyl)-2-pyridinyl]-2-phenylethyl]cyclohexane-1-carboxamide
CID 11661912
methyl 4-[2-[(1S)-1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-1H-imidazol-5-yl]benzoate
CID 66674821
(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 54457720
4-(aminomethyl)-N-[(2S)-1-(dimethylamino)-1-oxo-3-phenylpropan-2-yl]cyclohexane-1-carboxamide;hydrochloride
CID 14837094
4-(aminomethyl)-N-[(1S)-2-phenyl-1-(5-phenyl-1,3-oxazol-2-yl)ethyl]cyclohexane-1-carboxamide
CID 66674212
4-(aminomethyl)-N-[1-[4-(2-fluoro-4-pyridinyl)-2-pyridinyl]-2-phenylethyl]cyclohexane-1-carboxamide
CID 11697735
4-[2-[(1S)-1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-4-phenyl-1H-imidazol-5-yl]benzamide
CID 11706315

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-N-[1-[3-(4-methoxyphenyl)phenyl]-2-phenylethyl]cyclohexane-1-carboxamide?
The IUPAC name of 4-(aminomethyl)-N-[1-[3-(4-methoxyphenyl)phenyl]-2-phenylethyl]cyclohexane-1-carboxamide (CID 25253957) is 4-(aminomethyl)-N-[1-[3-(4-methoxyphenyl)phenyl]-2-phenylethyl]cyclohexane-1-carboxamide.
What is the SMILES notation for 4-(aminomethyl)-N-[1-[3-(4-methoxyphenyl)phenyl]-2-phenylethyl]cyclohexane-1-carboxamide?
The canonical SMILES for 4-(aminomethyl)-N-[1-[3-(4-methoxyphenyl)phenyl]-2-phenylethyl]cyclohexane-1-carboxamide is COc1ccc(-c2cccc(C(Cc3ccccc3)NC(=O)C3CCC(CN)CC3)c2)cc1.
What is the InChIKey of 4-(aminomethyl)-N-[1-[3-(4-methoxyphenyl)phenyl]-2-phenylethyl]cyclohexane-1-carboxamide?
The InChIKey is UBIYOCWWOCUHJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N2O2/c1-33-27-16-14-23(15-17-27)25-8-5-9-26(19-25)28(18-21-6-3-2-4-7-21)31-29(32)24-12-10-22(20-30)11-13-24/h2-9,14-17,19,22,24,28H,10-13,18,20,30H2,1H3,(H,31,32).
What are the key properties of 4-(aminomethyl)-N-[1-[3-(4-methoxyphenyl)phenyl]-2-phenylethyl]cyclohexane-1-carboxamide?
4-(aminomethyl)-N-[1-[3-(4-methoxyphenyl)phenyl]-2-phenylethyl]cyclohexane-1-carboxamide has a molecular weight of 442.60 g/mol, XLogP of 5.53, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-N-[1-[3-(4-methoxyphenyl)phenyl]-2-phenylethyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 25253957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).