N-[3-(4-benzhydrylpiperazin-1-yl)propyl]-3-(5-hydroxy-3-pyridinyl)prop-2-enamide

C28H32N4O2 — CID 54239321

IUPACN-[3-(4-benzhydrylpiperazin-1-yl)propyl]-3-(5-hydroxy-3-pyridinyl)prop-2-enamide
SMILESO=C(C=Cc1cncc(O)c1)NCCCN1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C28H32N4O2/c33-26-20-23(21-29-22-26)12-13-27(34)30-14-7-15-31-16-18-32(19-17-31)28(24-8-3-1-4-9-24)25-10-5-2-6-11-25/h1-6,8-13,20-22,28,33H,7,14-19H2,(H,30,34)
InChIKeyQOWDGXWKKPSLRJ-UHFFFAOYSA-N
MW456.59 g/mol
LogP3.71
Rot. Bonds9

About N-[3-(4-benzhydrylpiperazin-1-yl)propyl]-3-(5-hydroxy-3-pyridinyl)prop-2-enamide

N-[3-(4-benzhydrylpiperazin-1-yl)propyl]-3-(5-hydroxy-3-pyridinyl)prop-2-enamide (PubChem CID 54239321) has the molecular formula C28H32N4O2 and a molecular weight of 456.59 g/mol. Its IUPAC name is N-[3-(4-benzhydrylpiperazin-1-yl)propyl]-3-(5-hydroxy-3-pyridinyl)prop-2-enamide.

Molecular Properties

Compound NameN-[3-(4-benzhydrylpiperazin-1-yl)propyl]-3-(5-hydroxy-3-pyridinyl)prop-2-enamide
PubChem CID54239321
Molecular FormulaC28H32N4O2
Molecular Weight456.59 g/mol
Exact Mass456.25
IUPAC NameN-[3-(4-benzhydrylpiperazin-1-yl)propyl]-3-(5-hydroxy-3-pyridinyl)prop-2-enamide
SMILESO=C(C=Cc1cncc(O)c1)NCCCN1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C28H32N4O2/c33-26-20-23(21-29-22-26)12-13-27(34)30-14-7-15-31-16-18-32(19-17-31)28(24-8-3-1-4-9-24)25-10-5-2-6-11-25/h1-6,8-13,20-22,28,33H,7,14-19H2,(H,30,34)
InChIKeyQOWDGXWKKPSLRJ-UHFFFAOYSA-N
XLogP3.71
TPSA68.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.59
LogP ≤ 53.71
H-Bond Donors ≤ 52
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)-N-[3-(4-benzhydrylpiperazin-1-yl)propyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 13362842
(Z)-N-[3-(4-benzhydrylpiperazin-1-yl)propoxy]-3-pyridin-3-ylprop-2-enamide
CID 87236024
bis(N-[4-(4-benzhydryl-2-methylpiperazin-1-yl)butyl]-3-pyridin-3-ylprop-2-enamide);hydrate
CID 173375719
1-[3-(4-benzhydrylpiperazin-1-yl)propyl]-3-phenylurea
CID 110173228
3-(3-chlorophenyl)-N-[3-[4-[3-[3-(3-chlorophenyl)prop-2-enoylamino]propyl]piperazin-1-yl]propyl]prop-2-enamide
CID 3586028
(E)-N-(3-morpholin-4-ylpropyl)-3-phenylprop-2-enamide
CID 2319063
N-[3-(4-benzhydrylpiperazin-1-yl)propyl]hydroxylamine
CID 22397650
N-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethyl]-5-(4-hydroxy-3,5-dimethoxyphenyl)penta-2,4-dienamide
CID 154122262
(E)-3-(4-chlorophenyl)-N-[3-[4-[3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]propyl]piperazin-1-yl]propyl]prop-2-enamide
CID 6034169
(Z)-N-[4-(4-naphthalen-1-ylpiperazin-1-yl)butyl]-3-pyridin-3-ylprop-2-enamide
CID 66594534
(E)-3-(3-aminophenyl)-N-(3-pyrrolidin-1-ylpropyl)prop-2-enamide
CID 115342775
(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

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-benzhydrylpiperazin-1-yl)propyl]-3-(5-hydroxy-3-pyridinyl)prop-2-enamide?
The IUPAC name of N-[3-(4-benzhydrylpiperazin-1-yl)propyl]-3-(5-hydroxy-3-pyridinyl)prop-2-enamide (CID 54239321) is N-[3-(4-benzhydrylpiperazin-1-yl)propyl]-3-(5-hydroxy-3-pyridinyl)prop-2-enamide.
What is the SMILES notation for N-[3-(4-benzhydrylpiperazin-1-yl)propyl]-3-(5-hydroxy-3-pyridinyl)prop-2-enamide?
The canonical SMILES for N-[3-(4-benzhydrylpiperazin-1-yl)propyl]-3-(5-hydroxy-3-pyridinyl)prop-2-enamide is O=C(C=Cc1cncc(O)c1)NCCCN1CCN(C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of N-[3-(4-benzhydrylpiperazin-1-yl)propyl]-3-(5-hydroxy-3-pyridinyl)prop-2-enamide?
The InChIKey is QOWDGXWKKPSLRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O2/c33-26-20-23(21-29-22-26)12-13-27(34)30-14-7-15-31-16-18-32(19-17-31)28(24-8-3-1-4-9-24)25-10-5-2-6-11-25/h1-6,8-13,20-22,28,33H,7,14-19H2,(H,30,34).
What are the key properties of N-[3-(4-benzhydrylpiperazin-1-yl)propyl]-3-(5-hydroxy-3-pyridinyl)prop-2-enamide?
N-[3-(4-benzhydrylpiperazin-1-yl)propyl]-3-(5-hydroxy-3-pyridinyl)prop-2-enamide has a molecular weight of 456.59 g/mol, XLogP of 3.71, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-benzhydrylpiperazin-1-yl)propyl]-3-(5-hydroxy-3-pyridinyl)prop-2-enamide is sourced from PubChem (CID 54239321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).