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

C28H33N3O — CID 25253636

IUPAC4-(aminomethyl)-N-[1-[3-(3-aminophenyl)phenyl]-2-phenylethyl]cyclohexane-1-carboxamide
SMILESNCC1CCC(C(=O)NC(Cc2ccccc2)c2cccc(-c3cccc(N)c3)c2)CC1
InChIInChI=1S/C28H33N3O/c29-19-21-12-14-22(15-13-21)28(32)31-27(16-20-6-2-1-3-7-20)25-10-4-8-23(17-25)24-9-5-11-26(30)18-24/h1-11,17-18,21-22,27H,12-16,19,29-30H2,(H,31,32)
InChIKeyIETKLXCURMLPOS-UHFFFAOYSA-N
MW427.59 g/mol
LogP5.10
Rot. Bonds7

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

4-(aminomethyl)-N-[1-[3-(3-aminophenyl)phenyl]-2-phenylethyl]cyclohexane-1-carboxamide (PubChem CID 25253636) has the molecular formula C28H33N3O and a molecular weight of 427.59 g/mol. Its IUPAC name is 4-(aminomethyl)-N-[1-[3-(3-aminophenyl)phenyl]-2-phenylethyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-(aminomethyl)-N-[1-[3-(3-aminophenyl)phenyl]-2-phenylethyl]cyclohexane-1-carboxamide
PubChem CID25253636
Molecular FormulaC28H33N3O
Molecular Weight427.59 g/mol
Exact Mass427.26
IUPAC Name4-(aminomethyl)-N-[1-[3-(3-aminophenyl)phenyl]-2-phenylethyl]cyclohexane-1-carboxamide
SMILESNCC1CCC(C(=O)NC(Cc2ccccc2)c2cccc(-c3cccc(N)c3)c2)CC1
InChIInChI=1S/C28H33N3O/c29-19-21-12-14-22(15-13-21)28(32)31-27(16-20-6-2-1-3-7-20)25-10-4-8-23(17-25)24-9-5-11-26(30)18-24/h1-11,17-18,21-22,27H,12-16,19,29-30H2,(H,31,32)
InChIKeyIETKLXCURMLPOS-UHFFFAOYSA-N
XLogP5.10
TPSA81.14 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.59
LogP ≤ 55.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(aminomethyl)-N-[1-[3-[4-(aminomethyl)phenyl]phenyl]-2-phenylethyl]cyclohexane-1-carboxamide
CID 25254118
2-amino-5-[3-[1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]phenyl]benzoic acid
CID 25254573
4-(aminomethyl)-N-[1-[3-(4-methoxyphenyl)phenyl]-2-phenylethyl]cyclohexane-1-carboxamide
CID 25253957
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
N-[1-[3-amino-5-(3-amino-1H-indazol-6-yl)phenyl]-2-phenylethyl]-4-(aminomethyl)cyclohexane-1-carboxamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione
CID 159098762
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-(aminomethyl)-N-[1-(1H-imidazol-2-yl)-2-phenylethyl]cyclohexane-1-carboxamide
CID 141134239
2-[3-[2-[1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-1H-imidazol-5-yl]phenyl]acetic acid
CID 66674691
4-(aminomethyl)-N-[(2S)-1-(dimethylamino)-1-oxo-3-phenylpropan-2-yl]cyclohexane-1-carboxamide;hydrochloride
CID 14837094

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-N-[1-[3-(3-aminophenyl)phenyl]-2-phenylethyl]cyclohexane-1-carboxamide?
The IUPAC name of 4-(aminomethyl)-N-[1-[3-(3-aminophenyl)phenyl]-2-phenylethyl]cyclohexane-1-carboxamide (CID 25253636) is 4-(aminomethyl)-N-[1-[3-(3-aminophenyl)phenyl]-2-phenylethyl]cyclohexane-1-carboxamide.
What is the SMILES notation for 4-(aminomethyl)-N-[1-[3-(3-aminophenyl)phenyl]-2-phenylethyl]cyclohexane-1-carboxamide?
The canonical SMILES for 4-(aminomethyl)-N-[1-[3-(3-aminophenyl)phenyl]-2-phenylethyl]cyclohexane-1-carboxamide is NCC1CCC(C(=O)NC(Cc2ccccc2)c2cccc(-c3cccc(N)c3)c2)CC1.
What is the InChIKey of 4-(aminomethyl)-N-[1-[3-(3-aminophenyl)phenyl]-2-phenylethyl]cyclohexane-1-carboxamide?
The InChIKey is IETKLXCURMLPOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O/c29-19-21-12-14-22(15-13-21)28(32)31-27(16-20-6-2-1-3-7-20)25-10-4-8-23(17-25)24-9-5-11-26(30)18-24/h1-11,17-18,21-22,27H,12-16,19,29-30H2,(H,31,32).
What are the key properties of 4-(aminomethyl)-N-[1-[3-(3-aminophenyl)phenyl]-2-phenylethyl]cyclohexane-1-carboxamide?
4-(aminomethyl)-N-[1-[3-(3-aminophenyl)phenyl]-2-phenylethyl]cyclohexane-1-carboxamide has a molecular weight of 427.59 g/mol, XLogP of 5.10, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-N-[1-[3-(3-aminophenyl)phenyl]-2-phenylethyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 25253636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).