N-[cyano-(2,3-dichlorophenyl)methyl]-1-prop-2-enoylpiperidine-3-carboxamide

C17H17Cl2N3O2 — CID 166287454

IUPACN-[cyano-(2,3-dichlorophenyl)methyl]-1-prop-2-enoylpiperidine-3-carboxamide
SMILESC=CC(=O)N1CCCC(C(=O)NC(C#N)c2cccc(Cl)c2Cl)C1
InChIInChI=1S/C17H17Cl2N3O2/c1-2-15(23)22-8-4-5-11(10-22)17(24)21-14(9-20)12-6-3-7-13(18)16(12)19/h2-3,6-7,11,14H,1,4-5,8,10H2,(H,21,24)
InChIKeyIDYLPJPZNVTWAH-UHFFFAOYSA-N
MW366.25 g/mol
LogP3.10
Rot. Bonds4

About N-[cyano-(2,3-dichlorophenyl)methyl]-1-prop-2-enoylpiperidine-3-carboxamide

N-[cyano-(2,3-dichlorophenyl)methyl]-1-prop-2-enoylpiperidine-3-carboxamide (PubChem CID 166287454) has the molecular formula C17H17Cl2N3O2 and a molecular weight of 366.25 g/mol. Its IUPAC name is N-[cyano-(2,3-dichlorophenyl)methyl]-1-prop-2-enoylpiperidine-3-carboxamide.

Molecular Properties

Compound NameN-[cyano-(2,3-dichlorophenyl)methyl]-1-prop-2-enoylpiperidine-3-carboxamide
PubChem CID166287454
Molecular FormulaC17H17Cl2N3O2
Molecular Weight366.25 g/mol
Exact Mass365.07
IUPAC NameN-[cyano-(2,3-dichlorophenyl)methyl]-1-prop-2-enoylpiperidine-3-carboxamide
SMILESC=CC(=O)N1CCCC(C(=O)NC(C#N)c2cccc(Cl)c2Cl)C1
InChIInChI=1S/C17H17Cl2N3O2/c1-2-15(23)22-8-4-5-11(10-22)17(24)21-14(9-20)12-6-3-7-13(18)16(12)19/h2-3,6-7,11,14H,1,4-5,8,10H2,(H,21,24)
InChIKeyIDYLPJPZNVTWAH-UHFFFAOYSA-N
XLogP3.10
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.25
LogP ≤ 53.10
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-[(R)-(2-chlorophenyl)-cyanomethyl]cyclopentanecarboxamide
CID 124606737
N'-(2-chloro-6-fluorobenzoyl)-1-prop-2-enoylpiperidine-3-carbohydrazide
CID 166413000
(3S)-N-(2-phenylpropyl)-1-prop-2-enoylpiperidine-3-carboxamide
CID 172889923
N-[cyano(phenyl)methyl]cycloheptanecarboxamide
CID 62586494
N-[1-(4-chlorophenyl)cyclopentyl]-1-prop-2-enoylpiperidine-3-carboxamide
CID 166413024
N-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-1-prop-2-enoylpiperidine-3-carboxamide
CID 166411407
N-[cyano(phenyl)methyl]cyclobutanecarboxamide
CID 60699487
(3R)-N-[(S)-cyano-(2-methoxyphenyl)methyl]-1-cyclohexylpyrrolidine-3-carboxamide
CID 96528500
N-tert-butyl-1-prop-2-enoylpiperidine-3-carboxamide
CID 138719004
1-[3-[3-[(2-chloro-6-fluorophenyl)methyl]azetidine-1-carbonyl]piperidin-1-yl]prop-2-en-1-one
CID 166412990
1-(2-chloro-5-methoxyphenyl)-3-[(1-prop-2-enoylpiperidine-3-carbonyl)amino]urea
CID 166413039
N-(2-oxo-1H-quinolin-8-yl)-1-prop-2-enoylpiperidine-3-carboxamide
CID 167809419

Frequently Asked Questions

What is the IUPAC name of N-[cyano-(2,3-dichlorophenyl)methyl]-1-prop-2-enoylpiperidine-3-carboxamide?
The IUPAC name of N-[cyano-(2,3-dichlorophenyl)methyl]-1-prop-2-enoylpiperidine-3-carboxamide (CID 166287454) is N-[cyano-(2,3-dichlorophenyl)methyl]-1-prop-2-enoylpiperidine-3-carboxamide.
What is the SMILES notation for N-[cyano-(2,3-dichlorophenyl)methyl]-1-prop-2-enoylpiperidine-3-carboxamide?
The canonical SMILES for N-[cyano-(2,3-dichlorophenyl)methyl]-1-prop-2-enoylpiperidine-3-carboxamide is C=CC(=O)N1CCCC(C(=O)NC(C#N)c2cccc(Cl)c2Cl)C1.
What is the InChIKey of N-[cyano-(2,3-dichlorophenyl)methyl]-1-prop-2-enoylpiperidine-3-carboxamide?
The InChIKey is IDYLPJPZNVTWAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Cl2N3O2/c1-2-15(23)22-8-4-5-11(10-22)17(24)21-14(9-20)12-6-3-7-13(18)16(12)19/h2-3,6-7,11,14H,1,4-5,8,10H2,(H,21,24).
What are the key properties of N-[cyano-(2,3-dichlorophenyl)methyl]-1-prop-2-enoylpiperidine-3-carboxamide?
N-[cyano-(2,3-dichlorophenyl)methyl]-1-prop-2-enoylpiperidine-3-carboxamide has a molecular weight of 366.25 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[cyano-(2,3-dichlorophenyl)methyl]-1-prop-2-enoylpiperidine-3-carboxamide is sourced from PubChem (CID 166287454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).