(E)-N-[3-(4-benzhydrylpiperazin-1-yl)-3-oxopropyl]-3-phenyl-N-(2-phenylethyl)prop-2-enamide

C37H39N3O2 — CID 42699653

IUPAC(E)-N-[3-(4-benzhydrylpiperazin-1-yl)-3-oxopropyl]-3-phenyl-N-(2-phenylethyl)prop-2-enamide
SMILESO=C(/C=C/c1ccccc1)N(CCC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1)CCc1ccccc1
InChIInChI=1S/C37H39N3O2/c41-35(22-21-31-13-5-1-6-14-31)38(25-23-32-15-7-2-8-16-32)26-24-36(42)39-27-29-40(30-28-39)37(33-17-9-3-10-18-33)34-19-11-4-12-20-34/h1-22,37H,23-30H2/b22-21+
InChIKeyXRMHNLQQOBCVPH-QURGRASLSA-N
MW557.74 g/mol
LogP6.09
Rot. Bonds11

About (E)-N-[3-(4-benzhydrylpiperazin-1-yl)-3-oxopropyl]-3-phenyl-N-(2-phenylethyl)prop-2-enamide

(E)-N-[3-(4-benzhydrylpiperazin-1-yl)-3-oxopropyl]-3-phenyl-N-(2-phenylethyl)prop-2-enamide (PubChem CID 42699653) has the molecular formula C37H39N3O2 and a molecular weight of 557.74 g/mol. Its IUPAC name is (E)-N-[3-(4-benzhydrylpiperazin-1-yl)-3-oxopropyl]-3-phenyl-N-(2-phenylethyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[3-(4-benzhydrylpiperazin-1-yl)-3-oxopropyl]-3-phenyl-N-(2-phenylethyl)prop-2-enamide
PubChem CID42699653
Molecular FormulaC37H39N3O2
Molecular Weight557.74 g/mol
Exact Mass557.30
IUPAC Name(E)-N-[3-(4-benzhydrylpiperazin-1-yl)-3-oxopropyl]-3-phenyl-N-(2-phenylethyl)prop-2-enamide
SMILESO=C(/C=C/c1ccccc1)N(CCC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1)CCc1ccccc1
InChIInChI=1S/C37H39N3O2/c41-35(22-21-31-13-5-1-6-14-31)38(25-23-32-15-7-2-8-16-32)26-24-36(42)39-27-29-40(30-28-39)37(33-17-9-3-10-18-33)34-19-11-4-12-20-34/h1-22,37H,23-30H2/b22-21+
InChIKeyXRMHNLQQOBCVPH-QURGRASLSA-N
XLogP6.09
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.74
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-benzhydrylpiperazin-1-yl)-3-phenylpropan-1-one
CID 2849742
N-[3-(4-benzhydrylpiperazin-1-yl)-3-oxopropyl]-3-bromo-N-(2-phenylethyl)benzamide
CID 42699648
N-[3-(4-benzhydrylpiperazin-1-yl)-3-oxopropyl]-N-benzyl-2-phenylmethoxyacetamide
CID 42699481
N-[3-(4-benzhydrylpiperazin-1-yl)-3-oxopropyl]-N-benzyl-5-methylpyrazine-2-carboxamide
CID 1026333
1-(4-benzhydrylpiperazin-1-yl)-4,4-diphenylbutan-1-one
CID 11842614
N-[3-(4-benzhydrylpiperazin-1-yl)-3-oxopropyl]-N-(2-methylpropyl)cyclopentanecarboxamide
CID 42698898
1-[4-[(R)-(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-2-phenylethanone
CID 92768650
1-(4-benzhydrylpiperazin-1-yl)-3-(4-hydroxyphenyl)prop-2-en-1-one
CID 139840043
N-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-2-methyl-N-(2-phenylethyl)propanamide
CID 42699656
1-(4-benzhydrylpiperazin-1-yl)-2-bromoethanone
CID 86008397
4-benzhydryl-N-(3-phenylpropyl)piperazine-1-carboxamide
CID 46100871
(E)-1-(4-benzhydrylpiperazin-1-yl)-3-(4-bromophenyl)prop-2-en-1-one
CID 1009700

Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-(4-benzhydrylpiperazin-1-yl)-3-oxopropyl]-3-phenyl-N-(2-phenylethyl)prop-2-enamide?
The IUPAC name of (E)-N-[3-(4-benzhydrylpiperazin-1-yl)-3-oxopropyl]-3-phenyl-N-(2-phenylethyl)prop-2-enamide (CID 42699653) is (E)-N-[3-(4-benzhydrylpiperazin-1-yl)-3-oxopropyl]-3-phenyl-N-(2-phenylethyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[3-(4-benzhydrylpiperazin-1-yl)-3-oxopropyl]-3-phenyl-N-(2-phenylethyl)prop-2-enamide?
The canonical SMILES for (E)-N-[3-(4-benzhydrylpiperazin-1-yl)-3-oxopropyl]-3-phenyl-N-(2-phenylethyl)prop-2-enamide is O=C(/C=C/c1ccccc1)N(CCC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1)CCc1ccccc1.
What is the InChIKey of (E)-N-[3-(4-benzhydrylpiperazin-1-yl)-3-oxopropyl]-3-phenyl-N-(2-phenylethyl)prop-2-enamide?
The InChIKey is XRMHNLQQOBCVPH-QURGRASLSA-N. The full InChI is InChI=1S/C37H39N3O2/c41-35(22-21-31-13-5-1-6-14-31)38(25-23-32-15-7-2-8-16-32)26-24-36(42)39-27-29-40(30-28-39)37(33-17-9-3-10-18-33)34-19-11-4-12-20-34/h1-22,37H,23-30H2/b22-21+.
What are the key properties of (E)-N-[3-(4-benzhydrylpiperazin-1-yl)-3-oxopropyl]-3-phenyl-N-(2-phenylethyl)prop-2-enamide?
(E)-N-[3-(4-benzhydrylpiperazin-1-yl)-3-oxopropyl]-3-phenyl-N-(2-phenylethyl)prop-2-enamide has a molecular weight of 557.74 g/mol, XLogP of 6.09, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-(4-benzhydrylpiperazin-1-yl)-3-oxopropyl]-3-phenyl-N-(2-phenylethyl)prop-2-enamide is sourced from PubChem (CID 42699653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).