4-[[N-(cyclohexylmethyl)-N'-[(2-methylphenyl)methyl]carbamimidoyl]amino]-3-(1-phenoxyethoxy)benzamide

C31H38N4O3 — CID 67215316

IUPAC4-[[N-(cyclohexylmethyl)-N'-[(2-methylphenyl)methyl]carbamimidoyl]amino]-3-(1-phenoxyethoxy)benzamide
SMILESCc1ccccc1C/N=C(\NCC1CCCCC1)Nc1ccc(C(N)=O)cc1OC(C)Oc1ccccc1
InChIInChI=1S/C31H38N4O3/c1-22-11-9-10-14-26(22)21-34-31(33-20-24-12-5-3-6-13-24)35-28-18-17-25(30(32)36)19-29(28)38-23(2)37-27-15-7-4-8-16-27/h4,7-11,14-19,23-24H,3,5-6,12-13,20-21H2,1-2H3,(H2,32,36)(H2,33,34,35)
InChIKeyJYXNFIQDFKUNHC-UHFFFAOYSA-N
MW514.67 g/mol
LogP6.04
Rot. Bonds10

About 4-[[N-(cyclohexylmethyl)-N'-[(2-methylphenyl)methyl]carbamimidoyl]amino]-3-(1-phenoxyethoxy)benzamide

4-[[N-(cyclohexylmethyl)-N'-[(2-methylphenyl)methyl]carbamimidoyl]amino]-3-(1-phenoxyethoxy)benzamide (PubChem CID 67215316) has the molecular formula C31H38N4O3 and a molecular weight of 514.67 g/mol. Its IUPAC name is 4-[[N-(cyclohexylmethyl)-N'-[(2-methylphenyl)methyl]carbamimidoyl]amino]-3-(1-phenoxyethoxy)benzamide.

Molecular Properties

Compound Name4-[[N-(cyclohexylmethyl)-N'-[(2-methylphenyl)methyl]carbamimidoyl]amino]-3-(1-phenoxyethoxy)benzamide
PubChem CID67215316
Molecular FormulaC31H38N4O3
Molecular Weight514.67 g/mol
Exact Mass514.29
IUPAC Name4-[[N-(cyclohexylmethyl)-N'-[(2-methylphenyl)methyl]carbamimidoyl]amino]-3-(1-phenoxyethoxy)benzamide
SMILESCc1ccccc1C/N=C(\NCC1CCCCC1)Nc1ccc(C(N)=O)cc1OC(C)Oc1ccccc1
InChIInChI=1S/C31H38N4O3/c1-22-11-9-10-14-26(22)21-34-31(33-20-24-12-5-3-6-13-24)35-28-18-17-25(30(32)36)19-29(28)38-23(2)37-27-15-7-4-8-16-27/h4,7-11,14-19,23-24H,3,5-6,12-13,20-21H2,1-2H3,(H2,32,36)(H2,33,34,35)
InChIKeyJYXNFIQDFKUNHC-UHFFFAOYSA-N
XLogP6.04
TPSA97.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.67
LogP ≤ 56.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-N-(cyclohexylmethyl)-2-phenoxypropanamide
CID 95900718
3-(cyclobutylmethoxy)-4-[[N'-[(2-methoxyphenyl)methyl]carbamimidoyl]amino]benzamide
CID 10362488
4-[[N'-(cyclohexylmethyl)carbamimidoyl]-[(2-methylphenyl)methyl]amino]-3-(2-phenoxyethoxy)benzamide
CID 68828524
1-(cyclopropylmethyl)-3-ethyl-2-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111359910
4-chloro-3-(cyclohexylmethylamino)benzamide
CID 43679468
2-(4-acetylphenoxy)-N-(cyclohexylmethyl)propanamide
CID 4883415
4-(cyclobutylmethylcarbamoylamino)-3-methylbenzoic acid
CID 61198174
4-methoxy-3-(2-phenoxypropanoylamino)benzamide
CID 5341454
(2R)-N-cycloheptyl-2-phenoxypropanamide
CID 669971
1-ethyl-2-[(2-methylphenyl)methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111137534
1-ethyl-2-[(2-methylphenyl)methyl]-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine
CID 111559410
[2-(cyclohexylmethylamino)-2-oxoethyl] 4-propan-2-yloxybenzoate
CID 2603569

Frequently Asked Questions

What is the IUPAC name of 4-[[N-(cyclohexylmethyl)-N'-[(2-methylphenyl)methyl]carbamimidoyl]amino]-3-(1-phenoxyethoxy)benzamide?
The IUPAC name of 4-[[N-(cyclohexylmethyl)-N'-[(2-methylphenyl)methyl]carbamimidoyl]amino]-3-(1-phenoxyethoxy)benzamide (CID 67215316) is 4-[[N-(cyclohexylmethyl)-N'-[(2-methylphenyl)methyl]carbamimidoyl]amino]-3-(1-phenoxyethoxy)benzamide.
What is the SMILES notation for 4-[[N-(cyclohexylmethyl)-N'-[(2-methylphenyl)methyl]carbamimidoyl]amino]-3-(1-phenoxyethoxy)benzamide?
The canonical SMILES for 4-[[N-(cyclohexylmethyl)-N'-[(2-methylphenyl)methyl]carbamimidoyl]amino]-3-(1-phenoxyethoxy)benzamide is Cc1ccccc1C/N=C(\NCC1CCCCC1)Nc1ccc(C(N)=O)cc1OC(C)Oc1ccccc1.
What is the InChIKey of 4-[[N-(cyclohexylmethyl)-N'-[(2-methylphenyl)methyl]carbamimidoyl]amino]-3-(1-phenoxyethoxy)benzamide?
The InChIKey is JYXNFIQDFKUNHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N4O3/c1-22-11-9-10-14-26(22)21-34-31(33-20-24-12-5-3-6-13-24)35-28-18-17-25(30(32)36)19-29(28)38-23(2)37-27-15-7-4-8-16-27/h4,7-11,14-19,23-24H,3,5-6,12-13,20-21H2,1-2H3,(H2,32,36)(H2,33,34,35).
What are the key properties of 4-[[N-(cyclohexylmethyl)-N'-[(2-methylphenyl)methyl]carbamimidoyl]amino]-3-(1-phenoxyethoxy)benzamide?
4-[[N-(cyclohexylmethyl)-N'-[(2-methylphenyl)methyl]carbamimidoyl]amino]-3-(1-phenoxyethoxy)benzamide has a molecular weight of 514.67 g/mol, XLogP of 6.04, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[N-(cyclohexylmethyl)-N'-[(2-methylphenyl)methyl]carbamimidoyl]amino]-3-(1-phenoxyethoxy)benzamide is sourced from PubChem (CID 67215316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).