N-[2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-2-oxochromene-3-carboxamide

C24H27N3O3 — CID 20962582

IUPACN-[2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-2-oxochromene-3-carboxamide
SMILESCN(C)c1ccc(C(CNC(=O)c2cc3ccccc3oc2=O)N2CCCC2)cc1
InChIInChI=1S/C24H27N3O3/c1-26(2)19-11-9-17(10-12-19)21(27-13-5-6-14-27)16-25-23(28)20-15-18-7-3-4-8-22(18)30-24(20)29/h3-4,7-12,15,21H,5-6,13-14,16H2,1-2H3,(H,25,28)
InChIKeyMCQTYQSKQKSXGG-UHFFFAOYSA-N
MW405.50 g/mol
LogP3.43
Rot. Bonds6

About N-[2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-2-oxochromene-3-carboxamide

N-[2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-2-oxochromene-3-carboxamide (PubChem CID 20962582) has the molecular formula C24H27N3O3 and a molecular weight of 405.50 g/mol. Its IUPAC name is N-[2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-2-oxochromene-3-carboxamide.

Molecular Properties

Compound NameN-[2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-2-oxochromene-3-carboxamide
PubChem CID20962582
Molecular FormulaC24H27N3O3
Molecular Weight405.50 g/mol
Exact Mass405.21
IUPAC NameN-[2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-2-oxochromene-3-carboxamide
SMILESCN(C)c1ccc(C(CNC(=O)c2cc3ccccc3oc2=O)N2CCCC2)cc1
InChIInChI=1S/C24H27N3O3/c1-26(2)19-11-9-17(10-12-19)21(27-13-5-6-14-27)16-25-23(28)20-15-18-7-3-4-8-22(18)30-24(20)29/h3-4,7-12,15,21H,5-6,13-14,16H2,1-2H3,(H,25,28)
InChIKeyMCQTYQSKQKSXGG-UHFFFAOYSA-N
XLogP3.43
TPSA65.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

N-[(2R)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-2-oxochromene-3-carboxamide
CID 51628649
2-oxo-N-(2-phenyl-2-pyrrolidin-1-ylethyl)chromene-3-carboxamide
CID 24624978
N-[(2S)-2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-oxochromene-3-carboxamide
CID 40849817
N-[(2R)-2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]-2-oxochromene-3-carboxamide
CID 26835109
N-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]naphthalene-1-carboxamide
CID 7496456
N-[2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]-2-oxochromene-3-carboxamide
CID 42910719
N-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-2-fluorobenzamide
CID 7496319
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-2,6-difluorobenzamide
CID 7496297
N-[2-[4-(dimethylamino)phenyl]-2-piperidin-1-ylethyl]-3-fluorobenzamide
CID 112506893
N-[(2R)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-2-oxochromene-3-carboxamide
CID 41318549
4-(dimethylamino)-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzamide
CID 4827588
N-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-1,3-benzodioxole-5-carboxamide
CID 7496489

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-2-oxochromene-3-carboxamide?
The IUPAC name of N-[2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-2-oxochromene-3-carboxamide (CID 20962582) is N-[2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-2-oxochromene-3-carboxamide.
What is the SMILES notation for N-[2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-2-oxochromene-3-carboxamide?
The canonical SMILES for N-[2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-2-oxochromene-3-carboxamide is CN(C)c1ccc(C(CNC(=O)c2cc3ccccc3oc2=O)N2CCCC2)cc1.
What is the InChIKey of N-[2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-2-oxochromene-3-carboxamide?
The InChIKey is MCQTYQSKQKSXGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O3/c1-26(2)19-11-9-17(10-12-19)21(27-13-5-6-14-27)16-25-23(28)20-15-18-7-3-4-8-22(18)30-24(20)29/h3-4,7-12,15,21H,5-6,13-14,16H2,1-2H3,(H,25,28).
What are the key properties of N-[2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-2-oxochromene-3-carboxamide?
N-[2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-2-oxochromene-3-carboxamide has a molecular weight of 405.50 g/mol, XLogP of 3.43, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-2-oxochromene-3-carboxamide is sourced from PubChem (CID 20962582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).