2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-(cyclohexylmethyl)-3-phenylpropanamide

C27H36N4O4 — CID 175064485

IUPAC2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-(cyclohexylmethyl)-3-phenylpropanamide
SMILESCOc1ccc(CC(=O)N/C(N)=N/C(Cc2ccccc2)C(=O)NCC2CCCCC2)cc1OC
InChIInChI=1S/C27H36N4O4/c1-34-23-14-13-21(16-24(23)35-2)17-25(32)31-27(28)30-22(15-19-9-5-3-6-10-19)26(33)29-18-20-11-7-4-8-12-20/h3,5-6,9-10,13-14,16,20,22H,4,7-8,11-12,15,17-18H2,1-2H3,(H,29,33)(H3,28,30,31,32)
InChIKeyVEMSVYGYGPXVMS-UHFFFAOYSA-N
MW480.61 g/mol
LogP2.98
Rot. Bonds10

About 2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-(cyclohexylmethyl)-3-phenylpropanamide

2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-(cyclohexylmethyl)-3-phenylpropanamide (PubChem CID 175064485) has the molecular formula C27H36N4O4 and a molecular weight of 480.61 g/mol. Its IUPAC name is 2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-(cyclohexylmethyl)-3-phenylpropanamide.

Molecular Properties

Compound Name2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-(cyclohexylmethyl)-3-phenylpropanamide
PubChem CID175064485
Molecular FormulaC27H36N4O4
Molecular Weight480.61 g/mol
Exact Mass480.27
IUPAC Name2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-(cyclohexylmethyl)-3-phenylpropanamide
SMILESCOc1ccc(CC(=O)N/C(N)=N/C(Cc2ccccc2)C(=O)NCC2CCCCC2)cc1OC
InChIInChI=1S/C27H36N4O4/c1-34-23-14-13-21(16-24(23)35-2)17-25(32)31-27(28)30-22(15-19-9-5-3-6-10-19)26(33)29-18-20-11-7-4-8-12-20/h3,5-6,9-10,13-14,16,20,22H,4,7-8,11-12,15,17-18H2,1-2H3,(H,29,33)(H3,28,30,31,32)
InChIKeyVEMSVYGYGPXVMS-UHFFFAOYSA-N
XLogP2.98
TPSA115.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.61
LogP ≤ 52.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-(cyclohexylmethyl)-3-phenylpropanamide;2,2,2-trifluoroacetic acid
CID 175064484
2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-(cyclohexylmethyl)propanamide
CID 90294435
(2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-(cyclohexylmethyl)propanamide
CID 90285844
2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-phenylpropanamide
CID 118586509
(2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-(2-methylbutyl)-3-phenylpropanamide
CID 90294427
2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-(cyclopropylmethyl)-4-methylhexanamide
CID 175058706
2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-3-phenylpropanamide
CID 175066565
(1S,3S,4S)-4-[[(2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-phenylpropanoyl]amino]-3-hydroxycyclohexane-1-carboxylic acid
CID 118576104
2-[[amino-[[2-(2,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-[(3,4-dimethoxyphenyl)methyl]-3-phenylpropanamide
CID 123654506
N-[N'-[1-[(3,4-dimethoxyphenyl)methylamino]-1-oxo-3-phenylpropan-2-yl]carbamimidoyl]-2-methylpropanamide
CID 123205154
2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-3-cyclohexyl-N-[(4-sulfamoylphenyl)methyl]propanamide
CID 123326688
(2R)-2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-butan-2-yl-3-cyclohexylpropanamide
CID 90294648

Frequently Asked Questions

What is the IUPAC name of 2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-(cyclohexylmethyl)-3-phenylpropanamide?
The IUPAC name of 2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-(cyclohexylmethyl)-3-phenylpropanamide (CID 175064485) is 2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-(cyclohexylmethyl)-3-phenylpropanamide.
What is the SMILES notation for 2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-(cyclohexylmethyl)-3-phenylpropanamide?
The canonical SMILES for 2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-(cyclohexylmethyl)-3-phenylpropanamide is COc1ccc(CC(=O)N/C(N)=N/C(Cc2ccccc2)C(=O)NCC2CCCCC2)cc1OC.
What is the InChIKey of 2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-(cyclohexylmethyl)-3-phenylpropanamide?
The InChIKey is VEMSVYGYGPXVMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O4/c1-34-23-14-13-21(16-24(23)35-2)17-25(32)31-27(28)30-22(15-19-9-5-3-6-10-19)26(33)29-18-20-11-7-4-8-12-20/h3,5-6,9-10,13-14,16,20,22H,4,7-8,11-12,15,17-18H2,1-2H3,(H,29,33)(H3,28,30,31,32).
What are the key properties of 2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-(cyclohexylmethyl)-3-phenylpropanamide?
2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-(cyclohexylmethyl)-3-phenylpropanamide has a molecular weight of 480.61 g/mol, XLogP of 2.98, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-(cyclohexylmethyl)-3-phenylpropanamide is sourced from PubChem (CID 175064485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).