N-[(1R)-2-[[4-(aminomethyl)cyclohexyl]amino]-1-cyclohexyl-2-oxoethyl]-3-carbamimidoylbenzamide

C23H35N5O2 — CID 101104395

IUPACN-[(1R)-2-[[4-(aminomethyl)cyclohexyl]amino]-1-cyclohexyl-2-oxoethyl]-3-carbamimidoylbenzamide
SMILES[H]/N=C(\N)c1cccc(C(=O)N[C@@H](C(=O)NC2CCC(CN)CC2)C2CCCCC2)c1
InChIInChI=1S/C23H35N5O2/c24-14-15-9-11-19(12-10-15)27-23(30)20(16-5-2-1-3-6-16)28-22(29)18-8-4-7-17(13-18)21(25)26/h4,7-8,13,15-16,19-20H,1-3,5-6,9-12,14,24H2,(H3,25,26)(H,27,30)(H,28,29)/t15?,19?,20-/m1/s1
InChIKeyUHULTMDYIIRMHV-RGKRWLCDSA-N
MW413.57 g/mol
LogP2.28
Rot. Bonds7

About N-[(1R)-2-[[4-(aminomethyl)cyclohexyl]amino]-1-cyclohexyl-2-oxoethyl]-3-carbamimidoylbenzamide

N-[(1R)-2-[[4-(aminomethyl)cyclohexyl]amino]-1-cyclohexyl-2-oxoethyl]-3-carbamimidoylbenzamide (PubChem CID 101104395) has the molecular formula C23H35N5O2 and a molecular weight of 413.57 g/mol. Its IUPAC name is N-[(1R)-2-[[4-(aminomethyl)cyclohexyl]amino]-1-cyclohexyl-2-oxoethyl]-3-carbamimidoylbenzamide.

Molecular Properties

Compound NameN-[(1R)-2-[[4-(aminomethyl)cyclohexyl]amino]-1-cyclohexyl-2-oxoethyl]-3-carbamimidoylbenzamide
PubChem CID101104395
Molecular FormulaC23H35N5O2
Molecular Weight413.57 g/mol
Exact Mass413.28
IUPAC NameN-[(1R)-2-[[4-(aminomethyl)cyclohexyl]amino]-1-cyclohexyl-2-oxoethyl]-3-carbamimidoylbenzamide
SMILES[H]/N=C(\N)c1cccc(C(=O)N[C@@H](C(=O)NC2CCC(CN)CC2)C2CCCCC2)c1
InChIInChI=1S/C23H35N5O2/c24-14-15-9-11-19(12-10-15)27-23(30)20(16-5-2-1-3-6-16)28-22(29)18-8-4-7-17(13-18)21(25)26/h4,7-8,13,15-16,19-20H,1-3,5-6,9-12,14,24H2,(H3,25,26)(H,27,30)(H,28,29)/t15?,19?,20-/m1/s1
InChIKeyUHULTMDYIIRMHV-RGKRWLCDSA-N
XLogP2.28
TPSA134.09 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.57
LogP ≤ 52.28
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze N-[(1R)-2-[[4-(aminomethyl)cyclohexyl]amino]-1-cyclohexyl-2-oxoethyl]-3-carbamimidoylbenzamide with MolForge

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Related Compounds

4-(aminomethyl)-N-methylcyclohexan-1-amine;(2R)-2-[(3-carbamimidoylbenzoyl)amino]-2-phenylacetic acid
CID 172681665
N-(2-amino-1-cyclohexyl-2-sulfanylideneethyl)-3-bromobenzamide
CID 61124988
3-benzoyl-N-[(2S)-1-(cyclododecylamino)-3-hydroxy-1-oxopropan-2-yl]benzamide
CID 6723604
4-[(4-aminocyclohexyl)methyl]cyclohexan-1-amine;(2R)-2-[(3-carbamimidoylbenzoyl)amino]-2-phenylacetic acid
CID 172773145
N-(2-amino-1-cyclohexyl-2-sulfanylideneethyl)-3-methoxybenzamide
CID 61123002
3-[(2-amino-1-cyclohexylethyl)carbamoyl]benzoic acid
CID 122153095
1-N-cyclohexyl-3-N-propan-2-ylbenzene-1,3-dicarboxamide
CID 109050479
N-[(1S)-1-[1-(cyclopentanecarbonyl)piperidin-4-yl]-2-(cyclopropylamino)-2-oxoethyl]benzamide
CID 93199492
N-[1-[1-(cyclopentanecarbonyl)piperidin-4-yl]-2-(cyclopropylamino)-2-oxoethyl]benzamide
CID 46020353
(2S)-2-[[3-(4-carbamimidoylphenyl)-2-cyclohexylpropanoyl]amino]-2-cyclohexylacetic acid;hydrochloride
CID 131724490
(2R)-2-[(3-carbamimidoylbenzoyl)amino]-2-phenylacetic acid;2-methylpropan-1-amine
CID 172846571
2-[(4-carbamimidoylphenyl)methyl]-N-[2-[(3-carbamoylphenyl)methylamino]-1-cyclohexyl-2-oxoethyl]-N',N'-dimethylpropanediamide
CID 22460922

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-2-[[4-(aminomethyl)cyclohexyl]amino]-1-cyclohexyl-2-oxoethyl]-3-carbamimidoylbenzamide?
The IUPAC name of N-[(1R)-2-[[4-(aminomethyl)cyclohexyl]amino]-1-cyclohexyl-2-oxoethyl]-3-carbamimidoylbenzamide (CID 101104395) is N-[(1R)-2-[[4-(aminomethyl)cyclohexyl]amino]-1-cyclohexyl-2-oxoethyl]-3-carbamimidoylbenzamide.
What is the SMILES notation for N-[(1R)-2-[[4-(aminomethyl)cyclohexyl]amino]-1-cyclohexyl-2-oxoethyl]-3-carbamimidoylbenzamide?
The canonical SMILES for N-[(1R)-2-[[4-(aminomethyl)cyclohexyl]amino]-1-cyclohexyl-2-oxoethyl]-3-carbamimidoylbenzamide is [H]/N=C(\N)c1cccc(C(=O)N[C@@H](C(=O)NC2CCC(CN)CC2)C2CCCCC2)c1.
What is the InChIKey of N-[(1R)-2-[[4-(aminomethyl)cyclohexyl]amino]-1-cyclohexyl-2-oxoethyl]-3-carbamimidoylbenzamide?
The InChIKey is UHULTMDYIIRMHV-RGKRWLCDSA-N. The full InChI is InChI=1S/C23H35N5O2/c24-14-15-9-11-19(12-10-15)27-23(30)20(16-5-2-1-3-6-16)28-22(29)18-8-4-7-17(13-18)21(25)26/h4,7-8,13,15-16,19-20H,1-3,5-6,9-12,14,24H2,(H3,25,26)(H,27,30)(H,28,29)/t15?,19?,20-/m1/s1.
What are the key properties of N-[(1R)-2-[[4-(aminomethyl)cyclohexyl]amino]-1-cyclohexyl-2-oxoethyl]-3-carbamimidoylbenzamide?
N-[(1R)-2-[[4-(aminomethyl)cyclohexyl]amino]-1-cyclohexyl-2-oxoethyl]-3-carbamimidoylbenzamide has a molecular weight of 413.57 g/mol, XLogP of 2.28, 7 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-2-[[4-(aminomethyl)cyclohexyl]amino]-1-cyclohexyl-2-oxoethyl]-3-carbamimidoylbenzamide is sourced from PubChem (CID 101104395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).