N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-oxochromene-3-carboxamide

C22H21ClN2O3 — CID 18121067

IUPACN-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-oxochromene-3-carboxamide
SMILESO=C(NC1CCN(Cc2ccc(Cl)cc2)CC1)c1cc2ccccc2oc1=O
InChIInChI=1S/C22H21ClN2O3/c23-17-7-5-15(6-8-17)14-25-11-9-18(10-12-25)24-21(26)19-13-16-3-1-2-4-20(16)28-22(19)27/h1-8,13,18H,9-12,14H2,(H,24,26)
InChIKeyZSMHXLKIGVVYBX-UHFFFAOYSA-N
MW396.87 g/mol
LogP3.84
Rot. Bonds4

About N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-oxochromene-3-carboxamide

N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-oxochromene-3-carboxamide (PubChem CID 18121067) has the molecular formula C22H21ClN2O3 and a molecular weight of 396.87 g/mol. Its IUPAC name is N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-oxochromene-3-carboxamide.

Molecular Properties

Compound NameN-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-oxochromene-3-carboxamide
PubChem CID18121067
Molecular FormulaC22H21ClN2O3
Molecular Weight396.87 g/mol
Exact Mass396.12
IUPAC NameN-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-oxochromene-3-carboxamide
SMILESO=C(NC1CCN(Cc2ccc(Cl)cc2)CC1)c1cc2ccccc2oc1=O
InChIInChI=1S/C22H21ClN2O3/c23-17-7-5-15(6-8-17)14-25-11-9-18(10-12-25)24-21(26)19-13-16-3-1-2-4-20(16)28-22(19)27/h1-8,13,18H,9-12,14H2,(H,24,26)
InChIKeyZSMHXLKIGVVYBX-UHFFFAOYSA-N
XLogP3.84
TPSA62.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.87
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-oxo-N-piperidin-4-ylchromene-3-carboxamide
CID 43345783
N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-methylbenzamide
CID 18121058
N-(4-aminocyclohexyl)-2-oxochromene-3-carboxamide
CID 79112826
2-oxo-N-[1-(2-phenylethyl)piperidin-3-yl]chromene-3-carboxamide
CID 45195643
2-chloro-N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-4,5-difluorobenzamide
CID 51239211
5-chloro-N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-nitrobenzamide
CID 8590047
2-oxo-7-propan-2-yloxy-N-[1-(pyridin-3-ylmethyl)piperidin-4-yl]chromene-3-carboxamide
CID 171911394
N-(1-benzylpiperidin-4-yl)-7-[[1-[(2-chlorophenyl)methyl]triazol-4-yl]methoxy]-2-oxochromene-3-carboxamide
CID 155512698
3-[4-[(3-chlorophenyl)methyl]piperazine-1-carbonyl]chromen-2-one
CID 8642896
N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-methoxy-5-methylbenzamide
CID 8590309
4-chloro-N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-1H-pyrrole-2-carboxamide
CID 18121095
N-cyclopropyl-7-fluoro-2-oxochromene-3-carboxamide
CID 110486348

Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-oxochromene-3-carboxamide?
The IUPAC name of N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-oxochromene-3-carboxamide (CID 18121067) is N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-oxochromene-3-carboxamide.
What is the SMILES notation for N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-oxochromene-3-carboxamide?
The canonical SMILES for N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-oxochromene-3-carboxamide is O=C(NC1CCN(Cc2ccc(Cl)cc2)CC1)c1cc2ccccc2oc1=O.
What is the InChIKey of N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-oxochromene-3-carboxamide?
The InChIKey is ZSMHXLKIGVVYBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN2O3/c23-17-7-5-15(6-8-17)14-25-11-9-18(10-12-25)24-21(26)19-13-16-3-1-2-4-20(16)28-22(19)27/h1-8,13,18H,9-12,14H2,(H,24,26).
What are the key properties of N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-oxochromene-3-carboxamide?
N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-oxochromene-3-carboxamide has a molecular weight of 396.87 g/mol, XLogP of 3.84, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-oxochromene-3-carboxamide is sourced from PubChem (CID 18121067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).