(E)-N-[3-[N-[(2-methoxyphenyl)carbamoyl]-4-phenoxyanilino]propyl]-3-phenylprop-2-enamide

C32H31N3O4 — CID 42707034

IUPAC(E)-N-[3-[N-[(2-methoxyphenyl)carbamoyl]-4-phenoxyanilino]propyl]-3-phenylprop-2-enamide
SMILESCOc1ccccc1NC(=O)N(CCCNC(=O)/C=C/c1ccccc1)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C32H31N3O4/c1-38-30-16-9-8-15-29(30)34-32(37)35(24-10-23-33-31(36)22-17-25-11-4-2-5-12-25)26-18-20-28(21-19-26)39-27-13-6-3-7-14-27/h2-9,11-22H,10,23-24H2,1H3,(H,33,36)(H,34,37)/b22-17+
InChIKeyCJTXUDASNXBDCP-OQKWZONESA-N
MW521.62 g/mol
LogP6.75
Rot. Bonds11

About (E)-N-[3-[N-[(2-methoxyphenyl)carbamoyl]-4-phenoxyanilino]propyl]-3-phenylprop-2-enamide

(E)-N-[3-[N-[(2-methoxyphenyl)carbamoyl]-4-phenoxyanilino]propyl]-3-phenylprop-2-enamide (PubChem CID 42707034) has the molecular formula C32H31N3O4 and a molecular weight of 521.62 g/mol. Its IUPAC name is (E)-N-[3-[N-[(2-methoxyphenyl)carbamoyl]-4-phenoxyanilino]propyl]-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[3-[N-[(2-methoxyphenyl)carbamoyl]-4-phenoxyanilino]propyl]-3-phenylprop-2-enamide
PubChem CID42707034
Molecular FormulaC32H31N3O4
Molecular Weight521.62 g/mol
Exact Mass521.23
IUPAC Name(E)-N-[3-[N-[(2-methoxyphenyl)carbamoyl]-4-phenoxyanilino]propyl]-3-phenylprop-2-enamide
SMILESCOc1ccccc1NC(=O)N(CCCNC(=O)/C=C/c1ccccc1)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C32H31N3O4/c1-38-30-16-9-8-15-29(30)34-32(37)35(24-10-23-33-31(36)22-17-25-11-4-2-5-12-25)26-18-20-28(21-19-26)39-27-13-6-3-7-14-27/h2-9,11-22H,10,23-24H2,1H3,(H,33,36)(H,34,37)/b22-17+
InChIKeyCJTXUDASNXBDCP-OQKWZONESA-N
XLogP6.75
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.62
LogP ≤ 56.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

2-fluoro-N-[3-[N-[(2-methoxyphenyl)carbamoyl]-4-phenoxyanilino]propyl]benzamide
CID 42707024
3-(4-methoxyphenyl)-1-[3-[(2-methoxyphenyl)carbamoylamino]propyl]-1-(4-phenoxyphenyl)urea
CID 3919297
3-(2-methoxyphenyl)-1-[3-(naphthalen-2-ylsulfonylamino)propyl]-1-(4-phenoxyphenyl)urea
CID 42707039
(E)-3-(4-methoxyphenyl)-N-(2-phenoxyphenyl)prop-2-enamide
CID 896961
1-(4-ethoxyphenyl)-3-(2-methoxyphenyl)-1-[(E)-3-phenylprop-2-enyl]urea
CID 42696281
N-[3-(dimethylamino)propyl]-3-phenylprop-2-enamide
CID 4166232
(Z)-N-[3-(dimethylamino)propyl]-3-phenylprop-2-enamide
CID 98926306
N-[3-(dimethylamino)propyl]-N'-(2-methoxyphenyl)oxamide
CID 7541651
3-(2-methoxyphenyl)-1-phenyl-1-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]propyl]urea
CID 42705271
(E)-N-[3-[N-[(3,4-dichlorophenyl)carbamoyl]-4-methoxyanilino]propyl]-3-(4-nitrophenyl)prop-2-enamide
CID 42708736
(E)-3-(2,4-dimethoxyphenyl)-N-[3-(N-methylanilino)propyl]prop-2-enamide
CID 37315728
N-[2-[N-[(2-fluorophenyl)carbamoyl]-4-phenoxyanilino]ethyl]pentanamide
CID 42726504

Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-[N-[(2-methoxyphenyl)carbamoyl]-4-phenoxyanilino]propyl]-3-phenylprop-2-enamide?
The IUPAC name of (E)-N-[3-[N-[(2-methoxyphenyl)carbamoyl]-4-phenoxyanilino]propyl]-3-phenylprop-2-enamide (CID 42707034) is (E)-N-[3-[N-[(2-methoxyphenyl)carbamoyl]-4-phenoxyanilino]propyl]-3-phenylprop-2-enamide.
What is the SMILES notation for (E)-N-[3-[N-[(2-methoxyphenyl)carbamoyl]-4-phenoxyanilino]propyl]-3-phenylprop-2-enamide?
The canonical SMILES for (E)-N-[3-[N-[(2-methoxyphenyl)carbamoyl]-4-phenoxyanilino]propyl]-3-phenylprop-2-enamide is COc1ccccc1NC(=O)N(CCCNC(=O)/C=C/c1ccccc1)c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of (E)-N-[3-[N-[(2-methoxyphenyl)carbamoyl]-4-phenoxyanilino]propyl]-3-phenylprop-2-enamide?
The InChIKey is CJTXUDASNXBDCP-OQKWZONESA-N. The full InChI is InChI=1S/C32H31N3O4/c1-38-30-16-9-8-15-29(30)34-32(37)35(24-10-23-33-31(36)22-17-25-11-4-2-5-12-25)26-18-20-28(21-19-26)39-27-13-6-3-7-14-27/h2-9,11-22H,10,23-24H2,1H3,(H,33,36)(H,34,37)/b22-17+.
What are the key properties of (E)-N-[3-[N-[(2-methoxyphenyl)carbamoyl]-4-phenoxyanilino]propyl]-3-phenylprop-2-enamide?
(E)-N-[3-[N-[(2-methoxyphenyl)carbamoyl]-4-phenoxyanilino]propyl]-3-phenylprop-2-enamide has a molecular weight of 521.62 g/mol, XLogP of 6.75, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-[N-[(2-methoxyphenyl)carbamoyl]-4-phenoxyanilino]propyl]-3-phenylprop-2-enamide is sourced from PubChem (CID 42707034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).