4-[[(Z)-2-[(4-methoxybenzoyl)amino]-3-phenylprop-2-enoyl]amino]butanoate

C21H21N2O5- — CID 7381277

IUPAC4-[[(Z)-2-[(4-methoxybenzoyl)amino]-3-phenylprop-2-enoyl]amino]butanoate
SMILESCOc1ccc(C(=O)N/C(=C\c2ccccc2)C(=O)NCCCC(=O)[O-])cc1
InChIInChI=1S/C21H22N2O5/c1-28-17-11-9-16(10-12-17)20(26)23-18(14-15-6-3-2-4-7-15)21(27)22-13-5-8-19(24)25/h2-4,6-7,9-12,14H,5,8,13H2,1H3,(H,22,27)(H,23,26)(H,24,25)/p-1/b18-14-
InChIKeyYOBWICOJUSPYLX-JXAWBTAJSA-M
MW381.41 g/mol
LogP1.11
Rot. Bonds9

About 4-[[(Z)-2-[(4-methoxybenzoyl)amino]-3-phenylprop-2-enoyl]amino]butanoate

4-[[(Z)-2-[(4-methoxybenzoyl)amino]-3-phenylprop-2-enoyl]amino]butanoate (PubChem CID 7381277) has the molecular formula C21H21N2O5- and a molecular weight of 381.41 g/mol. Its IUPAC name is 4-[[(Z)-2-[(4-methoxybenzoyl)amino]-3-phenylprop-2-enoyl]amino]butanoate.

Molecular Properties

Compound Name4-[[(Z)-2-[(4-methoxybenzoyl)amino]-3-phenylprop-2-enoyl]amino]butanoate
PubChem CID7381277
Molecular FormulaC21H21N2O5-
Molecular Weight381.41 g/mol
Exact Mass381.15
IUPAC Name4-[[(Z)-2-[(4-methoxybenzoyl)amino]-3-phenylprop-2-enoyl]amino]butanoate
SMILESCOc1ccc(C(=O)N/C(=C\c2ccccc2)C(=O)NCCCC(=O)[O-])cc1
InChIInChI=1S/C21H22N2O5/c1-28-17-11-9-16(10-12-17)20(26)23-18(14-15-6-3-2-4-7-15)21(27)22-13-5-8-19(24)25/h2-4,6-7,9-12,14H,5,8,13H2,1H3,(H,22,27)(H,23,26)(H,24,25)/p-1/b18-14-
InChIKeyYOBWICOJUSPYLX-JXAWBTAJSA-M
XLogP1.11
TPSA107.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.41
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[3-(butylamino)-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 3094240
N-[1-(4-methoxyphenyl)-3-(3-methoxypropylamino)-3-oxoprop-1-en-2-yl]benzamide
CID 3726338
4-[[2-[(4-bromobenzoyl)amino]-3-(4-methoxyphenyl)prop-2-enoyl]amino]butanoic acid
CID 2909772
N-[(Z)-3-(2-methoxyethylamino)-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 2232798
N-[3-(3-imidazol-1-ylpropylamino)-3-oxo-1-phenylprop-1-en-2-yl]-4-methoxybenzamide
CID 3118594
3-[[2-[(4-butoxybenzoyl)amino]-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoic acid
CID 3075202
methyl 2-[(4-methoxybenzoyl)amino]-3-phenylprop-2-enoate
CID 2933415
N-[(Z)-3-[3-(dimethylamino)propylamino]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]-4-nitrobenzamide
CID 2145911
6-[(2-benzamido-3-phenylprop-2-enoyl)amino]hexanoic acid
CID 3143045
N-[(E)-3-(benzylamino)-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]-4-bromobenzamide
CID 1316968
4-tert-butyl-N-[(Z)-3-(butylamino)-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 2175993
(2S)-2-[[(Z)-2-[(4-methoxybenzoyl)amino]-3-phenylprop-2-enoyl]amino]propanoic acid
CID 2279565

Frequently Asked Questions

What is the IUPAC name of 4-[[(Z)-2-[(4-methoxybenzoyl)amino]-3-phenylprop-2-enoyl]amino]butanoate?
The IUPAC name of 4-[[(Z)-2-[(4-methoxybenzoyl)amino]-3-phenylprop-2-enoyl]amino]butanoate (CID 7381277) is 4-[[(Z)-2-[(4-methoxybenzoyl)amino]-3-phenylprop-2-enoyl]amino]butanoate.
What is the SMILES notation for 4-[[(Z)-2-[(4-methoxybenzoyl)amino]-3-phenylprop-2-enoyl]amino]butanoate?
The canonical SMILES for 4-[[(Z)-2-[(4-methoxybenzoyl)amino]-3-phenylprop-2-enoyl]amino]butanoate is COc1ccc(C(=O)N/C(=C\c2ccccc2)C(=O)NCCCC(=O)[O-])cc1.
What is the InChIKey of 4-[[(Z)-2-[(4-methoxybenzoyl)amino]-3-phenylprop-2-enoyl]amino]butanoate?
The InChIKey is YOBWICOJUSPYLX-JXAWBTAJSA-M. The full InChI is InChI=1S/C21H22N2O5/c1-28-17-11-9-16(10-12-17)20(26)23-18(14-15-6-3-2-4-7-15)21(27)22-13-5-8-19(24)25/h2-4,6-7,9-12,14H,5,8,13H2,1H3,(H,22,27)(H,23,26)(H,24,25)/p-1/b18-14-.
What are the key properties of 4-[[(Z)-2-[(4-methoxybenzoyl)amino]-3-phenylprop-2-enoyl]amino]butanoate?
4-[[(Z)-2-[(4-methoxybenzoyl)amino]-3-phenylprop-2-enoyl]amino]butanoate has a molecular weight of 381.41 g/mol, XLogP of 1.11, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(Z)-2-[(4-methoxybenzoyl)amino]-3-phenylprop-2-enoyl]amino]butanoate is sourced from PubChem (CID 7381277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).