N-[2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]-2-oxochromene-3-carboxamide

C22H21ClN2O3 — CID 42910719

IUPACN-[2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]-2-oxochromene-3-carboxamide
SMILESO=C(NCC(c1ccccc1Cl)N1CCCC1)c1cc2ccccc2oc1=O
InChIInChI=1S/C22H21ClN2O3/c23-18-9-3-2-8-16(18)19(25-11-5-6-12-25)14-24-21(26)17-13-15-7-1-4-10-20(15)28-22(17)27/h1-4,7-10,13,19H,5-6,11-12,14H2,(H,24,26)
InChIKeyBGYTWYBHNCQTGB-UHFFFAOYSA-N
MW396.87 g/mol
LogP4.01
Rot. Bonds5

About N-[2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]-2-oxochromene-3-carboxamide

N-[2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]-2-oxochromene-3-carboxamide (PubChem CID 42910719) has the molecular formula C22H21ClN2O3 and a molecular weight of 396.87 g/mol. Its IUPAC name is N-[2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]-2-oxochromene-3-carboxamide.

Molecular Properties

Compound NameN-[2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]-2-oxochromene-3-carboxamide
PubChem CID42910719
Molecular FormulaC22H21ClN2O3
Molecular Weight396.87 g/mol
Exact Mass396.12
IUPAC NameN-[2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]-2-oxochromene-3-carboxamide
SMILESO=C(NCC(c1ccccc1Cl)N1CCCC1)c1cc2ccccc2oc1=O
InChIInChI=1S/C22H21ClN2O3/c23-18-9-3-2-8-16(18)19(25-11-5-6-12-25)14-24-21(26)17-13-15-7-1-4-10-20(15)28-22(17)27/h1-4,7-10,13,19H,5-6,11-12,14H2,(H,24,26)
InChIKeyBGYTWYBHNCQTGB-UHFFFAOYSA-N
XLogP4.01
TPSA62.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.87
LogP ≤ 54.01
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-(2-phenyl-2-pyrrolidin-1-ylethyl)chromene-3-carboxamide
CID 24624978
N-[(2R)-2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]-2-oxochromene-3-carboxamide
CID 26835109
N-[2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-2-oxochromene-3-carboxamide
CID 20962582
N-[(2S)-2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-oxochromene-3-carboxamide
CID 40849817
N-[(2S)-2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]-2-oxo-1H-pyridine-3-carboxamide
CID 39959510
N-[2-(azepan-1-yl)-2-(2-chlorophenyl)ethyl]-3-methyl-1-benzofuran-2-carboxamide
CID 17013868
N-[(2S)-2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]-1-oxo-2H-isoquinoline-3-carboxamide
CID 51926791
N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-2-oxochromene-3-carboxamide
CID 51628649
N-[(2S)-2-(2-chlorophenyl)-2-piperidin-1-ylethyl]furan-2-carboxamide
CID 35043208
N-[2-(2-chlorophenyl)-2-piperidin-1-ylethyl]furan-2-carboxamide
CID 17013059
N-[(2R)-2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]-2-naphthalen-1-ylacetamide
CID 35043919
7-bromo-N-[(2R)-2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]-4-oxochromene-2-carboxamide
CID 35575863

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]-2-oxochromene-3-carboxamide?
The IUPAC name of N-[2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]-2-oxochromene-3-carboxamide (CID 42910719) is N-[2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]-2-oxochromene-3-carboxamide.
What is the SMILES notation for N-[2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]-2-oxochromene-3-carboxamide?
The canonical SMILES for N-[2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]-2-oxochromene-3-carboxamide is O=C(NCC(c1ccccc1Cl)N1CCCC1)c1cc2ccccc2oc1=O.
What is the InChIKey of N-[2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]-2-oxochromene-3-carboxamide?
The InChIKey is BGYTWYBHNCQTGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN2O3/c23-18-9-3-2-8-16(18)19(25-11-5-6-12-25)14-24-21(26)17-13-15-7-1-4-10-20(15)28-22(17)27/h1-4,7-10,13,19H,5-6,11-12,14H2,(H,24,26).
What are the key properties of N-[2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]-2-oxochromene-3-carboxamide?
N-[2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]-2-oxochromene-3-carboxamide has a molecular weight of 396.87 g/mol, XLogP of 4.01, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]-2-oxochromene-3-carboxamide is sourced from PubChem (CID 42910719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).