1-chloro-2-methylbenzene;1-(3-methyl-4-pyridinyl)piperidine-4-carboxamide;piperidine-4-carboxamide;hydrate

C25H38ClN5O3 — CID 161177537

IUPAC1-chloro-2-methylbenzene;1-(3-methyl-4-pyridinyl)piperidine-4-carboxamide;piperidine-4-carboxamide;hydrate
SMILESCc1ccccc1Cl.Cc1cnccc1N1CCC(C(N)=O)CC1.NC(=O)C1CCNCC1.O
InChIInChI=1S/C12H17N3O.C7H7Cl.C6H12N2O.H2O/c1-9-8-14-5-2-11(9)15-6-3-10(4-7-15)12(13)16;1-6-4-2-3-5-7(6)8;7-6(9)5-1-3-8-4-2-5;/h2,5,8,10H,3-4,6-7H2,1H3,(H2,13,16);2-5H,1H3;5,8H,1-4H2,(H2,7,9);1H2
InChIKeyBYEKDKDWHIPZJH-UHFFFAOYSA-N
MW492.06 g/mol
LogP2.39
Rot. Bonds3

About 1-chloro-2-methylbenzene;1-(3-methyl-4-pyridinyl)piperidine-4-carboxamide;piperidine-4-carboxamide;hydrate

1-chloro-2-methylbenzene;1-(3-methyl-4-pyridinyl)piperidine-4-carboxamide;piperidine-4-carboxamide;hydrate (PubChem CID 161177537) has the molecular formula C25H38ClN5O3 and a molecular weight of 492.06 g/mol. Its IUPAC name is 1-chloro-2-methylbenzene;1-(3-methyl-4-pyridinyl)piperidine-4-carboxamide;piperidine-4-carboxamide;hydrate.

Molecular Properties

Compound Name1-chloro-2-methylbenzene;1-(3-methyl-4-pyridinyl)piperidine-4-carboxamide;piperidine-4-carboxamide;hydrate
PubChem CID161177537
Molecular FormulaC25H38ClN5O3
Molecular Weight492.06 g/mol
Exact Mass491.27
IUPAC Name1-chloro-2-methylbenzene;1-(3-methyl-4-pyridinyl)piperidine-4-carboxamide;piperidine-4-carboxamide;hydrate
SMILESCc1ccccc1Cl.Cc1cnccc1N1CCC(C(N)=O)CC1.NC(=O)C1CCNCC1.O
InChIInChI=1S/C12H17N3O.C7H7Cl.C6H12N2O.H2O/c1-9-8-14-5-2-11(9)15-6-3-10(4-7-15)12(13)16;1-6-4-2-3-5-7(6)8;7-6(9)5-1-3-8-4-2-5;/h2,5,8,10H,3-4,6-7H2,1H3,(H2,13,16);2-5H,1H3;5,8H,1-4H2,(H2,7,9);1H2
InChIKeyBYEKDKDWHIPZJH-UHFFFAOYSA-N
XLogP2.39
TPSA145.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.06
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-chloro-2-methylbenzene;1-(3-methyl-4-pyridinyl)piperidine-4-carboxamide;piperidine-4-carboxamide;hydrate with MolForge

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Related Compounds

(4-(3-Chlorobenzyl)piperazin-1-yl)(1-(pyridin-4-ylmethyl)piperidin-4-yl)methanone
CID 10179947
4-(3-(2-chlorophenyl)propanamido)-N,N-diisopropyl-3-phenyl-2-(pyridin-3-yl)butanamide
CID 16068194
1-(3-Chloro-5-phenylpyridin-4-yl)piperidine-4-carboxamide
CID 45275459
1-(3-Chloro-5-(4-fluorophenyl)pyridin-4-yl)piperidine-4-carboxamide
CID 45275571
1-(5-Chloro-3,4'-bipyridin-4-yl)piperidine-4-carboxamide
CID 45275779
1-[3-Chloro-5-[4-(dimethylamino)phenyl]-4-pyridinyl]piperidine-4-carboxamide
CID 45275784
3-(2-chlorophenyl)-N-4-pyridinylacrylamide
CID 875821
1-[(2-chlorophenyl)methyl]-5-oxo-N-(2-pyridin-2-ylethyl)pyrrolidine-3-carboxamide
CID 2998654
N-(3-Chloro-2-methylphenyl)-N'-[2-(4-phenylpiperazin-1-YL)-2-(pyridin-3-YL)ethyl]ethanediamide
CID 16017306
2-[1-(2-chloro-6-fluorobenzyl)-3-oxo-2-piperazinyl]-N-[2-(2-pyridinyl)ethyl]acetamide
CID 16192304
1-(4-chlorobenzyl)-6-keto-N-[2-(3-pyridyl)ethyl]nipecotamide
CID 24790634
1-[(4-chlorophenyl)methyl]-6-oxo-N-(3-pyridin-4-ylpropyl)piperidine-3-carboxamide
CID 24792128

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-methylbenzene;1-(3-methyl-4-pyridinyl)piperidine-4-carboxamide;piperidine-4-carboxamide;hydrate?
The IUPAC name of 1-chloro-2-methylbenzene;1-(3-methyl-4-pyridinyl)piperidine-4-carboxamide;piperidine-4-carboxamide;hydrate (CID 161177537) is 1-chloro-2-methylbenzene;1-(3-methyl-4-pyridinyl)piperidine-4-carboxamide;piperidine-4-carboxamide;hydrate.
What is the SMILES notation for 1-chloro-2-methylbenzene;1-(3-methyl-4-pyridinyl)piperidine-4-carboxamide;piperidine-4-carboxamide;hydrate?
The canonical SMILES for 1-chloro-2-methylbenzene;1-(3-methyl-4-pyridinyl)piperidine-4-carboxamide;piperidine-4-carboxamide;hydrate is Cc1ccccc1Cl.Cc1cnccc1N1CCC(C(N)=O)CC1.NC(=O)C1CCNCC1.O.
What is the InChIKey of 1-chloro-2-methylbenzene;1-(3-methyl-4-pyridinyl)piperidine-4-carboxamide;piperidine-4-carboxamide;hydrate?
The InChIKey is BYEKDKDWHIPZJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O.C7H7Cl.C6H12N2O.H2O/c1-9-8-14-5-2-11(9)15-6-3-10(4-7-15)12(13)16;1-6-4-2-3-5-7(6)8;7-6(9)5-1-3-8-4-2-5;/h2,5,8,10H,3-4,6-7H2,1H3,(H2,13,16);2-5H,1H3;5,8H,1-4H2,(H2,7,9);1H2.
What are the key properties of 1-chloro-2-methylbenzene;1-(3-methyl-4-pyridinyl)piperidine-4-carboxamide;piperidine-4-carboxamide;hydrate?
1-chloro-2-methylbenzene;1-(3-methyl-4-pyridinyl)piperidine-4-carboxamide;piperidine-4-carboxamide;hydrate has a molecular weight of 492.06 g/mol, XLogP of 2.39, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-methylbenzene;1-(3-methyl-4-pyridinyl)piperidine-4-carboxamide;piperidine-4-carboxamide;hydrate is sourced from PubChem (CID 161177537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).