2-[(2,4-dimethoxyphenyl)carbamoylamino]-N-[(2,4-dimethoxyphenyl)methylideneamino]-3-phenylpropanamide

C27H30N4O6 — CID 3373936

IUPAC2-[(2,4-dimethoxyphenyl)carbamoylamino]-N-[(2,4-dimethoxyphenyl)methylideneamino]-3-phenylpropanamide
SMILESCOc1ccc(C=NNC(=O)C(Cc2ccccc2)NC(=O)Nc2ccc(OC)cc2OC)c(OC)c1
InChIInChI=1S/C27H30N4O6/c1-34-20-11-10-19(24(15-20)36-3)17-28-31-26(32)23(14-18-8-6-5-7-9-18)30-27(33)29-22-13-12-21(35-2)16-25(22)37-4/h5-13,15-17,23H,14H2,1-4H3,(H,31,32)(H2,29,30,33)
InChIKeyZSHFDZHUUGOMJU-UHFFFAOYSA-N
MW506.56 g/mol
LogP3.60
Rot. Bonds11

About 2-[(2,4-dimethoxyphenyl)carbamoylamino]-N-[(2,4-dimethoxyphenyl)methylideneamino]-3-phenylpropanamide

2-[(2,4-dimethoxyphenyl)carbamoylamino]-N-[(2,4-dimethoxyphenyl)methylideneamino]-3-phenylpropanamide (PubChem CID 3373936) has the molecular formula C27H30N4O6 and a molecular weight of 506.56 g/mol. Its IUPAC name is 2-[(2,4-dimethoxyphenyl)carbamoylamino]-N-[(2,4-dimethoxyphenyl)methylideneamino]-3-phenylpropanamide.

Molecular Properties

Compound Name2-[(2,4-dimethoxyphenyl)carbamoylamino]-N-[(2,4-dimethoxyphenyl)methylideneamino]-3-phenylpropanamide
PubChem CID3373936
Molecular FormulaC27H30N4O6
Molecular Weight506.56 g/mol
Exact Mass506.22
IUPAC Name2-[(2,4-dimethoxyphenyl)carbamoylamino]-N-[(2,4-dimethoxyphenyl)methylideneamino]-3-phenylpropanamide
SMILESCOc1ccc(C=NNC(=O)C(Cc2ccccc2)NC(=O)Nc2ccc(OC)cc2OC)c(OC)c1
InChIInChI=1S/C27H30N4O6/c1-34-20-11-10-19(24(15-20)36-3)17-28-31-26(32)23(14-18-8-6-5-7-9-18)30-27(33)29-22-13-12-21(35-2)16-25(22)37-4/h5-13,15-17,23H,14H2,1-4H3,(H,31,32)(H2,29,30,33)
InChIKeyZSHFDZHUUGOMJU-UHFFFAOYSA-N
XLogP3.60
TPSA119.51 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.56
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl (2S)-2-[(2,4-dimethoxyphenyl)carbamoylamino]-3-phenylpropanoate
CID 2019412
N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-2-methylpropanamide
CID 94833653
(2R)-2-[(2,4-dimethoxyphenyl)carbamoylamino]-3-phenyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide
CID 92517009
2-[(2,4-dimethoxyphenyl)carbamoylamino]-3-phenyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide
CID 3485822
1-[(2,4-dimethoxyphenyl)methylideneamino]-3-phenylurea
CID 792835
1-[(Z)-(2,4-dimethoxyphenyl)methylideneamino]-3-phenylurea
CID 5407236
N-(2,4-dimethoxyphenyl)-N'-[(2-methoxyphenyl)methylideneamino]oxamide
CID 4133149
(2S)-2-amino-N-(2,4-dimethoxyphenyl)-3-phenylpropanamide
CID 22691240
(2S)-N-[(2,4-dimethoxyphenyl)methylideneamino]-2-(naphthalen-1-ylamino)propanamide
CID 165344462
2-(2-benzylphenoxy)-N-[(Z)-(2,4-dimethoxyphenyl)methylideneamino]acetamide
CID 9359690
2-[[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]amino]-3-phenylpropanoic acid
CID 102534632
(2S)-2-(4-bromoanilino)-N-[(Z)-(2,4-dimethoxyphenyl)methylideneamino]butanamide
CID 6989360

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dimethoxyphenyl)carbamoylamino]-N-[(2,4-dimethoxyphenyl)methylideneamino]-3-phenylpropanamide?
The IUPAC name of 2-[(2,4-dimethoxyphenyl)carbamoylamino]-N-[(2,4-dimethoxyphenyl)methylideneamino]-3-phenylpropanamide (CID 3373936) is 2-[(2,4-dimethoxyphenyl)carbamoylamino]-N-[(2,4-dimethoxyphenyl)methylideneamino]-3-phenylpropanamide.
What is the SMILES notation for 2-[(2,4-dimethoxyphenyl)carbamoylamino]-N-[(2,4-dimethoxyphenyl)methylideneamino]-3-phenylpropanamide?
The canonical SMILES for 2-[(2,4-dimethoxyphenyl)carbamoylamino]-N-[(2,4-dimethoxyphenyl)methylideneamino]-3-phenylpropanamide is COc1ccc(C=NNC(=O)C(Cc2ccccc2)NC(=O)Nc2ccc(OC)cc2OC)c(OC)c1.
What is the InChIKey of 2-[(2,4-dimethoxyphenyl)carbamoylamino]-N-[(2,4-dimethoxyphenyl)methylideneamino]-3-phenylpropanamide?
The InChIKey is ZSHFDZHUUGOMJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O6/c1-34-20-11-10-19(24(15-20)36-3)17-28-31-26(32)23(14-18-8-6-5-7-9-18)30-27(33)29-22-13-12-21(35-2)16-25(22)37-4/h5-13,15-17,23H,14H2,1-4H3,(H,31,32)(H2,29,30,33).
What are the key properties of 2-[(2,4-dimethoxyphenyl)carbamoylamino]-N-[(2,4-dimethoxyphenyl)methylideneamino]-3-phenylpropanamide?
2-[(2,4-dimethoxyphenyl)carbamoylamino]-N-[(2,4-dimethoxyphenyl)methylideneamino]-3-phenylpropanamide has a molecular weight of 506.56 g/mol, XLogP of 3.60, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dimethoxyphenyl)carbamoylamino]-N-[(2,4-dimethoxyphenyl)methylideneamino]-3-phenylpropanamide is sourced from PubChem (CID 3373936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).