4-(aminomethyl)-N-[1-[(4-methylphenyl)methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]cyclohexane-1-carboxamide

C29H35N3O2 — CID 176691240

IUPAC4-(aminomethyl)-N-[1-[(4-methylphenyl)methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]cyclohexane-1-carboxamide
SMILESCc1ccc(CNC(=O)C(Cc2ccc3ccccc3c2)NC(=O)C2CCC(CN)CC2)cc1
InChIInChI=1S/C29H35N3O2/c1-20-6-8-22(9-7-20)19-31-29(34)27(32-28(33)25-14-10-21(18-30)11-15-25)17-23-12-13-24-4-2-3-5-26(24)16-23/h2-9,12-13,16,21,25,27H,10-11,14-15,17-19,30H2,1H3,(H,31,34)(H,32,33)
InChIKeyWJXHOMJEFCXOHL-UHFFFAOYSA-N
MW457.62 g/mol
LogP4.26
Rot. Bonds8

About 4-(aminomethyl)-N-[1-[(4-methylphenyl)methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]cyclohexane-1-carboxamide

4-(aminomethyl)-N-[1-[(4-methylphenyl)methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]cyclohexane-1-carboxamide (PubChem CID 176691240) has the molecular formula C29H35N3O2 and a molecular weight of 457.62 g/mol. Its IUPAC name is 4-(aminomethyl)-N-[1-[(4-methylphenyl)methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-(aminomethyl)-N-[1-[(4-methylphenyl)methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]cyclohexane-1-carboxamide
PubChem CID176691240
Molecular FormulaC29H35N3O2
Molecular Weight457.62 g/mol
Exact Mass457.27
IUPAC Name4-(aminomethyl)-N-[1-[(4-methylphenyl)methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]cyclohexane-1-carboxamide
SMILESCc1ccc(CNC(=O)C(Cc2ccc3ccccc3c2)NC(=O)C2CCC(CN)CC2)cc1
InChIInChI=1S/C29H35N3O2/c1-20-6-8-22(9-7-20)19-31-29(34)27(32-28(33)25-14-10-21(18-30)11-15-25)17-23-12-13-24-4-2-3-5-26(24)16-23/h2-9,12-13,16,21,25,27H,10-11,14-15,17-19,30H2,1H3,(H,31,34)(H,32,33)
InChIKeyWJXHOMJEFCXOHL-UHFFFAOYSA-N
XLogP4.26
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.62
LogP ≤ 54.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 4-(aminomethyl)-N-[1-[(4-methylphenyl)methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]cyclohexane-1-carboxamide with MolForge

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Related Compounds

(2S)-2-[[(1R)-5-[[2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
CID 165381838
(2S)-2-[[(1S)-5-[[(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
CID 138911307
N-[(2S)-3-naphthalen-2-yl-1-oxo-1-(propan-2-ylamino)propan-2-yl]-4-propan-2-ylcyclohexane-1-carboxamide
CID 172539665
4-(aminomethyl)-N-[1-[(4-formylphenyl)methylamino]-1-oxobutan-2-yl]cyclohexane-1-carboxamide
CID 176691202
2-[4-(aminomethyl)cyclohexyl]-N-(1-naphthalen-2-yl-3-oxobutan-2-yl)acetamide
CID 176691243
N-[1-[(4-methoxyphenyl)methylamino]-1-oxo-3-phenylpropan-2-yl]piperidine-4-carboxamide;hydrochloride
CID 163331694
N-[(2S)-1-(benzylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]heptanamide
CID 140518662
ditert-butyl (2S)-2-[[(2S)-6-[[2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-1-cyclodecyloxy-1-oxohexan-2-yl]carbamoylamino]pentanedioate
CID 166738214
ditert-butyl (2S)-2-[[(2S)-6-[[2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-1-cyclohexyloxy-1-oxohexan-2-yl]carbamoylamino]pentanedioate
CID 146244735
(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-[4-(4-methylphenyl)sulfonyloxyphenyl]propanoic acid
CID 57011030
4-(aminomethyl)-N-[(2S)-1-(dimethylamino)-1-oxo-3-phenylpropan-2-yl]cyclohexane-1-carboxamide;hydrochloride
CID 14837094
N-[(2R)-1-(3-aminopropylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-1-benzylpiperidine-3-carboxamide
CID 58590778

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-N-[1-[(4-methylphenyl)methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]cyclohexane-1-carboxamide?
The IUPAC name of 4-(aminomethyl)-N-[1-[(4-methylphenyl)methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]cyclohexane-1-carboxamide (CID 176691240) is 4-(aminomethyl)-N-[1-[(4-methylphenyl)methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]cyclohexane-1-carboxamide.
What is the SMILES notation for 4-(aminomethyl)-N-[1-[(4-methylphenyl)methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]cyclohexane-1-carboxamide?
The canonical SMILES for 4-(aminomethyl)-N-[1-[(4-methylphenyl)methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]cyclohexane-1-carboxamide is Cc1ccc(CNC(=O)C(Cc2ccc3ccccc3c2)NC(=O)C2CCC(CN)CC2)cc1.
What is the InChIKey of 4-(aminomethyl)-N-[1-[(4-methylphenyl)methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]cyclohexane-1-carboxamide?
The InChIKey is WJXHOMJEFCXOHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O2/c1-20-6-8-22(9-7-20)19-31-29(34)27(32-28(33)25-14-10-21(18-30)11-15-25)17-23-12-13-24-4-2-3-5-26(24)16-23/h2-9,12-13,16,21,25,27H,10-11,14-15,17-19,30H2,1H3,(H,31,34)(H,32,33).
What are the key properties of 4-(aminomethyl)-N-[1-[(4-methylphenyl)methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]cyclohexane-1-carboxamide?
4-(aminomethyl)-N-[1-[(4-methylphenyl)methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]cyclohexane-1-carboxamide has a molecular weight of 457.62 g/mol, XLogP of 4.26, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-N-[1-[(4-methylphenyl)methylamino]-3-naphthalen-2-yl-1-oxopropan-2-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 176691240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).