N-[3-chloro-4-(2-methylpiperidine-1-carbonyl)phenyl]-2-cyanospiro[2.4]heptane-2-carboxamide

C22H26ClN3O2 — CID 128546568

IUPACN-[3-chloro-4-(2-methylpiperidine-1-carbonyl)phenyl]-2-cyanospiro[2.4]heptane-2-carboxamide
SMILESCC1CCCCN1C(=O)c1ccc(NC(=O)C2(C#N)CC23CCCC3)cc1Cl
InChIInChI=1S/C22H26ClN3O2/c1-15-6-2-5-11-26(15)19(27)17-8-7-16(12-18(17)23)25-20(28)22(14-24)13-21(22)9-3-4-10-21/h7-8,12,15H,2-6,9-11,13H2,1H3,(H,25,28)
InChIKeyGAQMPNDFUGMIPM-UHFFFAOYSA-N
MW399.92 g/mol
LogP4.77
Rot. Bonds3

About N-[3-chloro-4-(2-methylpiperidine-1-carbonyl)phenyl]-2-cyanospiro[2.4]heptane-2-carboxamide

N-[3-chloro-4-(2-methylpiperidine-1-carbonyl)phenyl]-2-cyanospiro[2.4]heptane-2-carboxamide (PubChem CID 128546568) has the molecular formula C22H26ClN3O2 and a molecular weight of 399.92 g/mol. Its IUPAC name is N-[3-chloro-4-(2-methylpiperidine-1-carbonyl)phenyl]-2-cyanospiro[2.4]heptane-2-carboxamide.

Molecular Properties

Compound NameN-[3-chloro-4-(2-methylpiperidine-1-carbonyl)phenyl]-2-cyanospiro[2.4]heptane-2-carboxamide
PubChem CID128546568
Molecular FormulaC22H26ClN3O2
Molecular Weight399.92 g/mol
Exact Mass399.17
IUPAC NameN-[3-chloro-4-(2-methylpiperidine-1-carbonyl)phenyl]-2-cyanospiro[2.4]heptane-2-carboxamide
SMILESCC1CCCCN1C(=O)c1ccc(NC(=O)C2(C#N)CC23CCCC3)cc1Cl
InChIInChI=1S/C22H26ClN3O2/c1-15-6-2-5-11-26(15)19(27)17-8-7-16(12-18(17)23)25-20(28)22(14-24)13-21(22)9-3-4-10-21/h7-8,12,15H,2-6,9-11,13H2,1H3,(H,25,28)
InChIKeyGAQMPNDFUGMIPM-UHFFFAOYSA-N
XLogP4.77
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.92
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(aminomethyl)-N-[3-chloro-4-(2-methylpiperidine-1-carbonyl)phenyl]oxane-4-carboxamide;hydrochloride
CID 120922768
5-amino-N-[3-chloro-4-(2-methylpiperidine-1-carbonyl)phenyl]-2-methylbenzamide
CID 120621032
4-(aminomethyl)-N-[3-chloro-4-(2-methylpiperidine-1-carbonyl)phenyl]benzamide;hydrochloride
CID 119283706
3-amino-N-[3-chloro-4-(2-methylpiperidine-1-carbonyl)phenyl]cyclopentane-1-carboxamide;hydrochloride
CID 119713023
4-[3-chloro-4-(2-methylpiperidine-1-carbonyl)anilino]-2,2-dimethyl-4-oxobutanoic acid
CID 119133661
3-amino-N-[3-chloro-4-(2-methylpiperidine-1-carbonyl)phenyl]cyclohexane-1-carboxamide;hydrochloride
CID 119713029
(2S,5R)-5-(aminomethyl)-N-[3-chloro-4-(2-methylpiperidine-1-carbonyl)phenyl]oxolane-2-carboxamide
CID 120786482
3-amino-N-[3-chloro-4-(2-methylpiperidine-1-carbonyl)phenyl]-3-phenylpropanamide
CID 119949567
3-amino-N-[3-chloro-4-(2-methylpiperidine-1-carbonyl)phenyl]-3-phenylpropanamide;hydrochloride
CID 119949566
N-[3-chloro-4-(2-methylpiperidine-1-carbonyl)phenyl]morpholine-3-carboxamide
CID 119713018
2-[3-chloro-4-(2-methylpiperidine-1-carbonyl)anilino]-N-(2-methoxyphenyl)acetamide
CID 55918321
2-cyano-N-(5-oxo-6,7,8,9-tetrahydrobenzo[7]annulen-3-yl)spiro[2.4]heptane-2-carboxamide
CID 128862639

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-(2-methylpiperidine-1-carbonyl)phenyl]-2-cyanospiro[2.4]heptane-2-carboxamide?
The IUPAC name of N-[3-chloro-4-(2-methylpiperidine-1-carbonyl)phenyl]-2-cyanospiro[2.4]heptane-2-carboxamide (CID 128546568) is N-[3-chloro-4-(2-methylpiperidine-1-carbonyl)phenyl]-2-cyanospiro[2.4]heptane-2-carboxamide.
What is the SMILES notation for N-[3-chloro-4-(2-methylpiperidine-1-carbonyl)phenyl]-2-cyanospiro[2.4]heptane-2-carboxamide?
The canonical SMILES for N-[3-chloro-4-(2-methylpiperidine-1-carbonyl)phenyl]-2-cyanospiro[2.4]heptane-2-carboxamide is CC1CCCCN1C(=O)c1ccc(NC(=O)C2(C#N)CC23CCCC3)cc1Cl.
What is the InChIKey of N-[3-chloro-4-(2-methylpiperidine-1-carbonyl)phenyl]-2-cyanospiro[2.4]heptane-2-carboxamide?
The InChIKey is GAQMPNDFUGMIPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN3O2/c1-15-6-2-5-11-26(15)19(27)17-8-7-16(12-18(17)23)25-20(28)22(14-24)13-21(22)9-3-4-10-21/h7-8,12,15H,2-6,9-11,13H2,1H3,(H,25,28).
What are the key properties of N-[3-chloro-4-(2-methylpiperidine-1-carbonyl)phenyl]-2-cyanospiro[2.4]heptane-2-carboxamide?
N-[3-chloro-4-(2-methylpiperidine-1-carbonyl)phenyl]-2-cyanospiro[2.4]heptane-2-carboxamide has a molecular weight of 399.92 g/mol, XLogP of 4.77, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-(2-methylpiperidine-1-carbonyl)phenyl]-2-cyanospiro[2.4]heptane-2-carboxamide is sourced from PubChem (CID 128546568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).