2-piperidin-1-yl-N-[[(3S)-1-prop-2-enoylpyrrolidin-3-yl]methyl]benzamide

C20H27N3O2 — CID 172889330

IUPAC2-piperidin-1-yl-N-[[(3S)-1-prop-2-enoylpyrrolidin-3-yl]methyl]benzamide
SMILESC=CC(=O)N1CC[C@@H](CNC(=O)c2ccccc2N2CCCCC2)C1
InChIInChI=1S/C20H27N3O2/c1-2-19(24)23-13-10-16(15-23)14-21-20(25)17-8-4-5-9-18(17)22-11-6-3-7-12-22/h2,4-5,8-9,16H,1,3,6-7,10-15H2,(H,21,25)/t16-/m0/s1
InChIKeyWKNWYUGJGAIRAR-INIZCTEOSA-N
MW341.45 g/mol
LogP2.44
Rot. Bonds5

About 2-piperidin-1-yl-N-[[(3S)-1-prop-2-enoylpyrrolidin-3-yl]methyl]benzamide

2-piperidin-1-yl-N-[[(3S)-1-prop-2-enoylpyrrolidin-3-yl]methyl]benzamide (PubChem CID 172889330) has the molecular formula C20H27N3O2 and a molecular weight of 341.45 g/mol. Its IUPAC name is 2-piperidin-1-yl-N-[[(3S)-1-prop-2-enoylpyrrolidin-3-yl]methyl]benzamide.

Molecular Properties

Compound Name2-piperidin-1-yl-N-[[(3S)-1-prop-2-enoylpyrrolidin-3-yl]methyl]benzamide
PubChem CID172889330
Molecular FormulaC20H27N3O2
Molecular Weight341.45 g/mol
Exact Mass341.21
IUPAC Name2-piperidin-1-yl-N-[[(3S)-1-prop-2-enoylpyrrolidin-3-yl]methyl]benzamide
SMILESC=CC(=O)N1CC[C@@H](CNC(=O)c2ccccc2N2CCCCC2)C1
InChIInChI=1S/C20H27N3O2/c1-2-19(24)23-13-10-16(15-23)14-21-20(25)17-8-4-5-9-18(17)22-11-6-3-7-12-22/h2,4-5,8-9,16H,1,3,6-7,10-15H2,(H,21,25)/t16-/m0/s1
InChIKeyWKNWYUGJGAIRAR-INIZCTEOSA-N
XLogP2.44
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(3R)-4,4-difluoro-1-prop-2-enoylpiperidin-3-yl]-2-pyrrolidin-1-ylbenzamide
CID 172887707
(3S)-N-benzyl-1-prop-2-enoylpyrrolidine-3-carboxamide
CID 170709592
molecular hydrogen;N-[(1-prop-2-enoylazetidin-3-yl)methyl]benzamide
CID 171506747
2-[4-(cyclopropanecarbonylamino)piperidin-1-yl]-N-(cyclopropylmethyl)benzamide
CID 42848145
N-(cyclohexylmethyl)-2-[4-(2-methylpropanoylamino)piperidin-1-yl]benzamide
CID 42848215
benzyl N-[(1-prop-2-enoylpiperidin-3-yl)methyl]carbamate
CID 166410489
N-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-1-prop-2-enoylpiperidine-3-carboxamide
CID 167833168
tert-butyl N-[[(3R)-1-prop-2-enoylpyrrolidin-3-yl]methyl]carbamate
CID 178119540
N-cyclohexyl-2-pyrrolidin-1-ylbenzamide
CID 168514596
N-[[(3S)-1-(pyrrolidine-1-carbonyl)piperidin-3-yl]methyl]naphthalene-1-carboxamide
CID 97272246
2-chloro-N-[(1-phenylpyrrolidin-3-yl)methyl]benzamide
CID 42957578
N-[[1-(cyclohexanecarbonyl)piperidin-3-yl]methyl]naphthalene-1-carboxamide
CID 45219081

Frequently Asked Questions

What is the IUPAC name of 2-piperidin-1-yl-N-[[(3S)-1-prop-2-enoylpyrrolidin-3-yl]methyl]benzamide?
The IUPAC name of 2-piperidin-1-yl-N-[[(3S)-1-prop-2-enoylpyrrolidin-3-yl]methyl]benzamide (CID 172889330) is 2-piperidin-1-yl-N-[[(3S)-1-prop-2-enoylpyrrolidin-3-yl]methyl]benzamide.
What is the SMILES notation for 2-piperidin-1-yl-N-[[(3S)-1-prop-2-enoylpyrrolidin-3-yl]methyl]benzamide?
The canonical SMILES for 2-piperidin-1-yl-N-[[(3S)-1-prop-2-enoylpyrrolidin-3-yl]methyl]benzamide is C=CC(=O)N1CC[C@@H](CNC(=O)c2ccccc2N2CCCCC2)C1.
What is the InChIKey of 2-piperidin-1-yl-N-[[(3S)-1-prop-2-enoylpyrrolidin-3-yl]methyl]benzamide?
The InChIKey is WKNWYUGJGAIRAR-INIZCTEOSA-N. The full InChI is InChI=1S/C20H27N3O2/c1-2-19(24)23-13-10-16(15-23)14-21-20(25)17-8-4-5-9-18(17)22-11-6-3-7-12-22/h2,4-5,8-9,16H,1,3,6-7,10-15H2,(H,21,25)/t16-/m0/s1.
What are the key properties of 2-piperidin-1-yl-N-[[(3S)-1-prop-2-enoylpyrrolidin-3-yl]methyl]benzamide?
2-piperidin-1-yl-N-[[(3S)-1-prop-2-enoylpyrrolidin-3-yl]methyl]benzamide has a molecular weight of 341.45 g/mol, XLogP of 2.44, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-piperidin-1-yl-N-[[(3S)-1-prop-2-enoylpyrrolidin-3-yl]methyl]benzamide is sourced from PubChem (CID 172889330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).