(E)-N-[3-(4-benzhydrylpiperazin-1-yl)propyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide

C31H37N3O3 — CID 13362842

IUPAC(E)-N-[3-(4-benzhydrylpiperazin-1-yl)propyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)NCCCN2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1OC
InChIInChI=1S/C31H37N3O3/c1-36-28-16-14-25(24-29(28)37-2)15-17-30(35)32-18-9-19-33-20-22-34(23-21-33)31(26-10-5-3-6-11-26)27-12-7-4-8-13-27/h3-8,10-17,24,31H,9,18-23H2,1-2H3,(H,32,35)/b17-15+
InChIKeyHTBLJMOUMWPRFD-BMRADRMJSA-N
MW499.66 g/mol
LogP4.63
Rot. Bonds11

About (E)-N-[3-(4-benzhydrylpiperazin-1-yl)propyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide

(E)-N-[3-(4-benzhydrylpiperazin-1-yl)propyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide (PubChem CID 13362842) has the molecular formula C31H37N3O3 and a molecular weight of 499.66 g/mol. Its IUPAC name is (E)-N-[3-(4-benzhydrylpiperazin-1-yl)propyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[3-(4-benzhydrylpiperazin-1-yl)propyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
PubChem CID13362842
Molecular FormulaC31H37N3O3
Molecular Weight499.66 g/mol
Exact Mass499.28
IUPAC Name(E)-N-[3-(4-benzhydrylpiperazin-1-yl)propyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)NCCCN2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1OC
InChIInChI=1S/C31H37N3O3/c1-36-28-16-14-25(24-29(28)37-2)15-17-30(35)32-18-9-19-33-20-22-34(23-21-33)31(26-10-5-3-6-11-26)27-12-7-4-8-13-27/h3-8,10-17,24,31H,9,18-23H2,1-2H3,(H,32,35)/b17-15+
InChIKeyHTBLJMOUMWPRFD-BMRADRMJSA-N
XLogP4.63
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.66
LogP ≤ 54.63
H-Bond Donors ≤ 51
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

(E)-3-(3,4-dimethoxyphenyl)-N-[3-[4-[3-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]propyl]piperazin-1-yl]propyl]prop-2-enamide
CID 6277320
(E)-3-(3,4-dimethoxyphenyl)-N-(3-morpholin-4-ylpropyl)prop-2-enamide
CID 2318345
N-[3-(4-benzhydrylpiperazin-1-yl)propyl]-3-(5-hydroxy-3-pyridinyl)prop-2-enamide
CID 54239321
(Z)-3-(3,4-dimethoxyphenyl)-N-[3-[[(Z)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]propyl]prop-2-enamide
CID 92928565
5-[4-[2-[2-(4-benzhydrylpiperazin-1-yl)ethoxy]ethoxy]-3-methoxyphenyl]penta-2,4-dienoic acid
CID 139715611
N-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethyl]-5-(4-hydroxy-3,5-dimethoxyphenyl)penta-2,4-dienamide
CID 154122262
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-[3-(4-phenylpiperazin-1-yl)propyl]prop-2-enamide
CID 46417905
(E)-3-(3,4-dimethoxyphenyl)-N-(5-hydroxy-3-phenylpentyl)prop-2-enamide
CID 121112229
3-(3,4-dimethoxyphenyl)-N-pentylprop-2-enamide
CID 3544026
(E)-3-(3,4-dimethoxyphenyl)-N-nonylprop-2-enamide
CID 6075607
3-(3,4-dimethoxyphenyl)-N-hexadecylprop-2-enamide
CID 3419575
3-(3-chlorophenyl)-N-[3-[4-[3-[3-(3-chlorophenyl)prop-2-enoylamino]propyl]piperazin-1-yl]propyl]prop-2-enamide
CID 3586028

Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-(4-benzhydrylpiperazin-1-yl)propyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[3-(4-benzhydrylpiperazin-1-yl)propyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide (CID 13362842) is (E)-N-[3-(4-benzhydrylpiperazin-1-yl)propyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[3-(4-benzhydrylpiperazin-1-yl)propyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[3-(4-benzhydrylpiperazin-1-yl)propyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide is COc1ccc(/C=C/C(=O)NCCCN2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1OC.
What is the InChIKey of (E)-N-[3-(4-benzhydrylpiperazin-1-yl)propyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide?
The InChIKey is HTBLJMOUMWPRFD-BMRADRMJSA-N. The full InChI is InChI=1S/C31H37N3O3/c1-36-28-16-14-25(24-29(28)37-2)15-17-30(35)32-18-9-19-33-20-22-34(23-21-33)31(26-10-5-3-6-11-26)27-12-7-4-8-13-27/h3-8,10-17,24,31H,9,18-23H2,1-2H3,(H,32,35)/b17-15+.
What are the key properties of (E)-N-[3-(4-benzhydrylpiperazin-1-yl)propyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide?
(E)-N-[3-(4-benzhydrylpiperazin-1-yl)propyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide has a molecular weight of 499.66 g/mol, XLogP of 4.63, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-(4-benzhydrylpiperazin-1-yl)propyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 13362842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).