N-[4-[3-(1-benzylpiperidin-4-yl)prop-2-enoyl]-2-nitrophenyl]benzamide

C28H27N3O4 — CID 70141428

IUPACN-[4-[3-(1-benzylpiperidin-4-yl)prop-2-enoyl]-2-nitrophenyl]benzamide
SMILESO=C(C=CC1CCN(Cc2ccccc2)CC1)c1ccc(NC(=O)c2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C28H27N3O4/c32-27(14-11-21-15-17-30(18-16-21)20-22-7-3-1-4-8-22)24-12-13-25(26(19-24)31(34)35)29-28(33)23-9-5-2-6-10-23/h1-14,19,21H,15-18,20H2,(H,29,33)
InChIKeyVZQUIXQSIAUWDO-UHFFFAOYSA-N
MW469.54 g/mol
LogP5.50
Rot. Bonds8

About N-[4-[3-(1-benzylpiperidin-4-yl)prop-2-enoyl]-2-nitrophenyl]benzamide

N-[4-[3-(1-benzylpiperidin-4-yl)prop-2-enoyl]-2-nitrophenyl]benzamide (PubChem CID 70141428) has the molecular formula C28H27N3O4 and a molecular weight of 469.54 g/mol. Its IUPAC name is N-[4-[3-(1-benzylpiperidin-4-yl)prop-2-enoyl]-2-nitrophenyl]benzamide.

Molecular Properties

Compound NameN-[4-[3-(1-benzylpiperidin-4-yl)prop-2-enoyl]-2-nitrophenyl]benzamide
PubChem CID70141428
Molecular FormulaC28H27N3O4
Molecular Weight469.54 g/mol
Exact Mass469.20
IUPAC NameN-[4-[3-(1-benzylpiperidin-4-yl)prop-2-enoyl]-2-nitrophenyl]benzamide
SMILESO=C(C=CC1CCN(Cc2ccccc2)CC1)c1ccc(NC(=O)c2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C28H27N3O4/c32-27(14-11-21-15-17-30(18-16-21)20-22-7-3-1-4-8-22)24-12-13-25(26(19-24)31(34)35)29-28(33)23-9-5-2-6-10-23/h1-14,19,21H,15-18,20H2,(H,29,33)
InChIKeyVZQUIXQSIAUWDO-UHFFFAOYSA-N
XLogP5.50
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.54
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(1-benzylpiperidin-4-yl)-1-(4-bromophenyl)prop-2-en-1-one
CID 175477502
N-(1-benzylpyrrolidin-3-yl)-4-(cyclopropylamino)-3-nitrobenzamide
CID 24513186
(E)-3-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]-1-(4-nitrophenyl)prop-2-en-1-one
CID 70282036
N-(1-benzylpiperidin-4-yl)-3-methyl-4-nitrobenzamide
CID 26691349
N-(4-iodo-2-nitrophenyl)benzamide
CID 177460424
N-[2-(4-benzylpiperazin-1-yl)phenyl]-4-nitrobenzamide
CID 139916933
4-[(4-benzylpiperidin-1-yl)methyl]-N-(2,4-dimethylphenyl)benzamide
CID 1364318
N-(1-benzylpyrazol-4-yl)-4-(cyclopropylamino)-3-nitrobenzamide
CID 60552891
4-(cyclopropylamino)-N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-3-nitrobenzamide
CID 60510436
4-(azepan-1-ylmethyl)-N-(2-methyl-3-nitrophenyl)benzamide
CID 43924817
(E)-3-(1-benzylpiperidin-4-yl)-1-[4-[(5,6-dimethylpyrimidin-4-yl)amino]phenyl]prop-2-en-1-one
CID 70281720
4-[3-(4-benzylpiperazin-1-yl)propylamino]-3-nitro-N-propan-2-ylbenzamide
CID 36785850

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(1-benzylpiperidin-4-yl)prop-2-enoyl]-2-nitrophenyl]benzamide?
The IUPAC name of N-[4-[3-(1-benzylpiperidin-4-yl)prop-2-enoyl]-2-nitrophenyl]benzamide (CID 70141428) is N-[4-[3-(1-benzylpiperidin-4-yl)prop-2-enoyl]-2-nitrophenyl]benzamide.
What is the SMILES notation for N-[4-[3-(1-benzylpiperidin-4-yl)prop-2-enoyl]-2-nitrophenyl]benzamide?
The canonical SMILES for N-[4-[3-(1-benzylpiperidin-4-yl)prop-2-enoyl]-2-nitrophenyl]benzamide is O=C(C=CC1CCN(Cc2ccccc2)CC1)c1ccc(NC(=O)c2ccccc2)c([N+](=O)[O-])c1.
What is the InChIKey of N-[4-[3-(1-benzylpiperidin-4-yl)prop-2-enoyl]-2-nitrophenyl]benzamide?
The InChIKey is VZQUIXQSIAUWDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O4/c32-27(14-11-21-15-17-30(18-16-21)20-22-7-3-1-4-8-22)24-12-13-25(26(19-24)31(34)35)29-28(33)23-9-5-2-6-10-23/h1-14,19,21H,15-18,20H2,(H,29,33).
What are the key properties of N-[4-[3-(1-benzylpiperidin-4-yl)prop-2-enoyl]-2-nitrophenyl]benzamide?
N-[4-[3-(1-benzylpiperidin-4-yl)prop-2-enoyl]-2-nitrophenyl]benzamide has a molecular weight of 469.54 g/mol, XLogP of 5.50, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-(1-benzylpiperidin-4-yl)prop-2-enoyl]-2-nitrophenyl]benzamide is sourced from PubChem (CID 70141428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).