(E)-N-[1-(4-chlorophenyl)-3-(dimethylamino)propyl]-3-(4-methoxyphenyl)prop-2-enamide

C21H25ClN2O2 — CID 15983558

IUPAC(E)-N-[1-(4-chlorophenyl)-3-(dimethylamino)propyl]-3-(4-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)NC(CCN(C)C)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C21H25ClN2O2/c1-24(2)15-14-20(17-7-9-18(22)10-8-17)23-21(25)13-6-16-4-11-19(26-3)12-5-16/h4-13,20H,14-15H2,1-3H3,(H,23,25)/b13-6+
InChIKeyZNDMSFIIKSPGLP-AWNIVKPZSA-N
MW372.90 g/mol
LogP4.17
Rot. Bonds8

About (E)-N-[1-(4-chlorophenyl)-3-(dimethylamino)propyl]-3-(4-methoxyphenyl)prop-2-enamide

(E)-N-[1-(4-chlorophenyl)-3-(dimethylamino)propyl]-3-(4-methoxyphenyl)prop-2-enamide (PubChem CID 15983558) has the molecular formula C21H25ClN2O2 and a molecular weight of 372.90 g/mol. Its IUPAC name is (E)-N-[1-(4-chlorophenyl)-3-(dimethylamino)propyl]-3-(4-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[1-(4-chlorophenyl)-3-(dimethylamino)propyl]-3-(4-methoxyphenyl)prop-2-enamide
PubChem CID15983558
Molecular FormulaC21H25ClN2O2
Molecular Weight372.90 g/mol
Exact Mass372.16
IUPAC Name(E)-N-[1-(4-chlorophenyl)-3-(dimethylamino)propyl]-3-(4-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)NC(CCN(C)C)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C21H25ClN2O2/c1-24(2)15-14-20(17-7-9-18(22)10-8-17)23-21(25)13-6-16-4-11-19(26-3)12-5-16/h4-13,20H,14-15H2,1-3H3,(H,23,25)/b13-6+
InChIKeyZNDMSFIIKSPGLP-AWNIVKPZSA-N
XLogP4.17
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.90
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[1-(4-chlorophenyl)-3-(dimethylamino)propyl]-3-(4-methoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[1-(4-chlorophenyl)-3-(dimethylamino)propyl]-3-(4-methoxyphenyl)prop-2-enamide (CID 15983558) is (E)-N-[1-(4-chlorophenyl)-3-(dimethylamino)propyl]-3-(4-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[1-(4-chlorophenyl)-3-(dimethylamino)propyl]-3-(4-methoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[1-(4-chlorophenyl)-3-(dimethylamino)propyl]-3-(4-methoxyphenyl)prop-2-enamide is COc1ccc(/C=C/C(=O)NC(CCN(C)C)c2ccc(Cl)cc2)cc1.
What is the InChIKey of (E)-N-[1-(4-chlorophenyl)-3-(dimethylamino)propyl]-3-(4-methoxyphenyl)prop-2-enamide?
The InChIKey is ZNDMSFIIKSPGLP-AWNIVKPZSA-N. The full InChI is InChI=1S/C21H25ClN2O2/c1-24(2)15-14-20(17-7-9-18(22)10-8-17)23-21(25)13-6-16-4-11-19(26-3)12-5-16/h4-13,20H,14-15H2,1-3H3,(H,23,25)/b13-6+.
What are the key properties of (E)-N-[1-(4-chlorophenyl)-3-(dimethylamino)propyl]-3-(4-methoxyphenyl)prop-2-enamide?
(E)-N-[1-(4-chlorophenyl)-3-(dimethylamino)propyl]-3-(4-methoxyphenyl)prop-2-enamide has a molecular weight of 372.90 g/mol, XLogP of 4.17, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[1-(4-chlorophenyl)-3-(dimethylamino)propyl]-3-(4-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 15983558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).