(E)-N-benzyl-N-[2-[benzyl-[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]ethyl]-3-(4-chlorophenyl)prop-2-enamide

C34H30Cl2N2O2 — CID 17195946

IUPAC(E)-N-benzyl-N-[2-[benzyl-[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]ethyl]-3-(4-chlorophenyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(Cl)cc1)N(CCN(Cc1ccccc1)C(=O)/C=C/c1ccc(Cl)cc1)Cc1ccccc1
InChIInChI=1S/C34H30Cl2N2O2/c35-31-17-11-27(12-18-31)15-21-33(39)37(25-29-7-3-1-4-8-29)23-24-38(26-30-9-5-2-6-10-30)34(40)22-16-28-13-19-32(36)20-14-28/h1-22H,23-26H2/b21-15+,22-16+
InChIKeyGQXZAGMKFYAKNQ-YHARCJFQSA-N
MW569.53 g/mol
LogP7.78
Rot. Bonds11

About (E)-N-benzyl-N-[2-[benzyl-[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]ethyl]-3-(4-chlorophenyl)prop-2-enamide

(E)-N-benzyl-N-[2-[benzyl-[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]ethyl]-3-(4-chlorophenyl)prop-2-enamide (PubChem CID 17195946) has the molecular formula C34H30Cl2N2O2 and a molecular weight of 569.53 g/mol. Its IUPAC name is (E)-N-benzyl-N-[2-[benzyl-[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]ethyl]-3-(4-chlorophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-benzyl-N-[2-[benzyl-[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]ethyl]-3-(4-chlorophenyl)prop-2-enamide
PubChem CID17195946
Molecular FormulaC34H30Cl2N2O2
Molecular Weight569.53 g/mol
Exact Mass568.17
IUPAC Name(E)-N-benzyl-N-[2-[benzyl-[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]ethyl]-3-(4-chlorophenyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(Cl)cc1)N(CCN(Cc1ccccc1)C(=O)/C=C/c1ccc(Cl)cc1)Cc1ccccc1
InChIInChI=1S/C34H30Cl2N2O2/c35-31-17-11-27(12-18-31)15-21-33(39)37(25-29-7-3-1-4-8-29)23-24-38(26-30-9-5-2-6-10-30)34(40)22-16-28-13-19-32(36)20-14-28/h1-22H,23-26H2/b21-15+,22-16+
InChIKeyGQXZAGMKFYAKNQ-YHARCJFQSA-N
XLogP7.78
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.53
LogP ≤ 57.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(Z)-N,N-dibenzyl-3-phenylprop-2-enamide
CID 11163228
(E)-N-benzyl-N-(3-oxopropyl)-3-phenylprop-2-enamide
CID 11077226
(E)-3-(4-chlorophenyl)-N-[2-(N-[(E)-3-(4-chlorophenyl)prop-2-enoyl]anilino)ethyl]-N-phenylprop-2-enamide
CID 17195945
methyl 4-[3-[(4-chlorophenyl)methyl-[2-(dimethylamino)ethyl]amino]-3-oxoprop-1-enyl]benzoate
CID 76878789
1-benzyl-3-[(E)-2-(4-chlorophenyl)ethenyl]-1-(2-hydroxyethyl)urea
CID 108908454
(E)-N-[2-(dimethylamino)ethyl]-N-[(4-fluorophenyl)methyl]-3-phenylprop-2-enamide
CID 60559458
(E)-N-benzyl-3-(2,6-dichlorophenyl)-N-(2-hydroxyethyl)prop-2-enamide
CID 78854693
N-benzyl-N-[2-[benzyl-[3-(furan-2-yl)prop-2-enoyl]amino]ethyl]-3-(furan-2-yl)prop-2-enamide
CID 2920998
(E)-N-[(4-chlorophenyl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]-3-phenylprop-2-enamide
CID 40850268
(E)-3-(4-acetamidophenyl)-N-benzyl-N-(2-methoxyethyl)prop-2-enamide
CID 46554937
3-[benzyl-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]propanamide
CID 28642606
2-[(2-amino-2-oxoethyl)-[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]acetic acid
CID 107434261

Frequently Asked Questions

What is the IUPAC name of (E)-N-benzyl-N-[2-[benzyl-[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]ethyl]-3-(4-chlorophenyl)prop-2-enamide?
The IUPAC name of (E)-N-benzyl-N-[2-[benzyl-[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]ethyl]-3-(4-chlorophenyl)prop-2-enamide (CID 17195946) is (E)-N-benzyl-N-[2-[benzyl-[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]ethyl]-3-(4-chlorophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-benzyl-N-[2-[benzyl-[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]ethyl]-3-(4-chlorophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-benzyl-N-[2-[benzyl-[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]ethyl]-3-(4-chlorophenyl)prop-2-enamide is O=C(/C=C/c1ccc(Cl)cc1)N(CCN(Cc1ccccc1)C(=O)/C=C/c1ccc(Cl)cc1)Cc1ccccc1.
What is the InChIKey of (E)-N-benzyl-N-[2-[benzyl-[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]ethyl]-3-(4-chlorophenyl)prop-2-enamide?
The InChIKey is GQXZAGMKFYAKNQ-YHARCJFQSA-N. The full InChI is InChI=1S/C34H30Cl2N2O2/c35-31-17-11-27(12-18-31)15-21-33(39)37(25-29-7-3-1-4-8-29)23-24-38(26-30-9-5-2-6-10-30)34(40)22-16-28-13-19-32(36)20-14-28/h1-22H,23-26H2/b21-15+,22-16+.
What are the key properties of (E)-N-benzyl-N-[2-[benzyl-[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]ethyl]-3-(4-chlorophenyl)prop-2-enamide?
(E)-N-benzyl-N-[2-[benzyl-[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]ethyl]-3-(4-chlorophenyl)prop-2-enamide has a molecular weight of 569.53 g/mol, XLogP of 7.78, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-benzyl-N-[2-[benzyl-[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]ethyl]-3-(4-chlorophenyl)prop-2-enamide is sourced from PubChem (CID 17195946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).