(Z)-N-[3-(4-benzhydrylpiperazin-1-yl)propoxy]-3-pyridin-3-ylprop-2-enamide

C28H32N4O2 — CID 87236024

IUPAC(Z)-N-[3-(4-benzhydrylpiperazin-1-yl)propoxy]-3-pyridin-3-ylprop-2-enamide
SMILESO=C(/C=C\c1cccnc1)NOCCCN1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C28H32N4O2/c33-27(15-14-24-9-7-16-29-23-24)30-34-22-8-17-31-18-20-32(21-19-31)28(25-10-3-1-4-11-25)26-12-5-2-6-13-26/h1-7,9-16,23,28H,8,17-22H2,(H,30,33)/b15-14-
InChIKeyZRQFPVUHZSYAPT-PFONDFGASA-N
MW456.59 g/mol
LogP3.94
Rot. Bonds10

About (Z)-N-[3-(4-benzhydrylpiperazin-1-yl)propoxy]-3-pyridin-3-ylprop-2-enamide

(Z)-N-[3-(4-benzhydrylpiperazin-1-yl)propoxy]-3-pyridin-3-ylprop-2-enamide (PubChem CID 87236024) has the molecular formula C28H32N4O2 and a molecular weight of 456.59 g/mol. Its IUPAC name is (Z)-N-[3-(4-benzhydrylpiperazin-1-yl)propoxy]-3-pyridin-3-ylprop-2-enamide.

Molecular Properties

Compound Name(Z)-N-[3-(4-benzhydrylpiperazin-1-yl)propoxy]-3-pyridin-3-ylprop-2-enamide
PubChem CID87236024
Molecular FormulaC28H32N4O2
Molecular Weight456.59 g/mol
Exact Mass456.25
IUPAC Name(Z)-N-[3-(4-benzhydrylpiperazin-1-yl)propoxy]-3-pyridin-3-ylprop-2-enamide
SMILESO=C(/C=C\c1cccnc1)NOCCCN1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C28H32N4O2/c33-27(15-14-24-9-7-16-29-23-24)30-34-22-8-17-31-18-20-32(21-19-31)28(25-10-3-1-4-11-25)26-12-5-2-6-13-26/h1-7,9-16,23,28H,8,17-22H2,(H,30,33)/b15-14-
InChIKeyZRQFPVUHZSYAPT-PFONDFGASA-N
XLogP3.94
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.59
LogP ≤ 53.94
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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[3-(4-benzhydrylpiperazin-1-yl)propyl]-3-(5-hydroxy-3-pyridinyl)prop-2-enamide
CID 54239321
bis(N-[4-(4-benzhydryl-2-methylpiperazin-1-yl)butyl]-3-pyridin-3-ylprop-2-enamide);hydrate
CID 173375719
(Z)-N-[4-(4-naphthalen-1-ylpiperazin-1-yl)butyl]-3-pyridin-3-ylprop-2-enamide
CID 66594534
2-(4-benzhydrylpiperazin-1-yl)ethyl acetate
CID 57189910
(E)-N-[3-(4-benzhydrylpiperazin-1-yl)propyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 13362842
N-[4-[4-(2-aminobenzoyl)piperazin-1-yl]butyl]-3-pyridin-3-ylprop-2-enamide
CID 54388780
(Z)-3-pyridin-3-yl-N-[4-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-yl]butyl]prop-2-enamide
CID 68504453
(E)-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-3-pyridin-3-ylprop-2-enamide
CID 10894526
N-(2-hydroxy-1-phenylethyl)-3-pyridin-3-ylprop-2-enamide
CID 76988075
(Z)-N-[4-[4-(9H-fluoren-9-yl)piperazin-1-yl]butyl]-3-pyridin-3-ylprop-2-enamide
CID 66595349
1-(2-benzhydryloxyethyl)-4-[(E)-3-pyridin-3-ylprop-2-enyl]piperazine
CID 10811697
(E)-N-[4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butyl]-3-pyridin-3-ylprop-2-enamide
CID 15616538

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[3-(4-benzhydrylpiperazin-1-yl)propoxy]-3-pyridin-3-ylprop-2-enamide?
The IUPAC name of (Z)-N-[3-(4-benzhydrylpiperazin-1-yl)propoxy]-3-pyridin-3-ylprop-2-enamide (CID 87236024) is (Z)-N-[3-(4-benzhydrylpiperazin-1-yl)propoxy]-3-pyridin-3-ylprop-2-enamide.
What is the SMILES notation for (Z)-N-[3-(4-benzhydrylpiperazin-1-yl)propoxy]-3-pyridin-3-ylprop-2-enamide?
The canonical SMILES for (Z)-N-[3-(4-benzhydrylpiperazin-1-yl)propoxy]-3-pyridin-3-ylprop-2-enamide is O=C(/C=C\c1cccnc1)NOCCCN1CCN(C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of (Z)-N-[3-(4-benzhydrylpiperazin-1-yl)propoxy]-3-pyridin-3-ylprop-2-enamide?
The InChIKey is ZRQFPVUHZSYAPT-PFONDFGASA-N. The full InChI is InChI=1S/C28H32N4O2/c33-27(15-14-24-9-7-16-29-23-24)30-34-22-8-17-31-18-20-32(21-19-31)28(25-10-3-1-4-11-25)26-12-5-2-6-13-26/h1-7,9-16,23,28H,8,17-22H2,(H,30,33)/b15-14-.
What are the key properties of (Z)-N-[3-(4-benzhydrylpiperazin-1-yl)propoxy]-3-pyridin-3-ylprop-2-enamide?
(Z)-N-[3-(4-benzhydrylpiperazin-1-yl)propoxy]-3-pyridin-3-ylprop-2-enamide has a molecular weight of 456.59 g/mol, XLogP of 3.94, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[3-(4-benzhydrylpiperazin-1-yl)propoxy]-3-pyridin-3-ylprop-2-enamide is sourced from PubChem (CID 87236024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).