N-cyclopropyl-N-[(4-ethylphenyl)methyl]-2-oxochromene-3-carboxamide

C22H21NO3 — CID 86925520

IUPACN-cyclopropyl-N-[(4-ethylphenyl)methyl]-2-oxochromene-3-carboxamide
SMILESCCc1ccc(CN(C(=O)c2cc3ccccc3oc2=O)C2CC2)cc1
InChIInChI=1S/C22H21NO3/c1-2-15-7-9-16(10-8-15)14-23(18-11-12-18)21(24)19-13-17-5-3-4-6-20(17)26-22(19)25/h3-10,13,18H,2,11-12,14H2,1H3
InChIKeyDYMSNDXLVBCGCF-UHFFFAOYSA-N
MW347.41 g/mol
LogP4.16
Rot. Bonds5

About N-cyclopropyl-N-[(4-ethylphenyl)methyl]-2-oxochromene-3-carboxamide

N-cyclopropyl-N-[(4-ethylphenyl)methyl]-2-oxochromene-3-carboxamide (PubChem CID 86925520) has the molecular formula C22H21NO3 and a molecular weight of 347.41 g/mol. Its IUPAC name is N-cyclopropyl-N-[(4-ethylphenyl)methyl]-2-oxochromene-3-carboxamide.

Molecular Properties

Compound NameN-cyclopropyl-N-[(4-ethylphenyl)methyl]-2-oxochromene-3-carboxamide
PubChem CID86925520
Molecular FormulaC22H21NO3
Molecular Weight347.41 g/mol
Exact Mass347.15
IUPAC NameN-cyclopropyl-N-[(4-ethylphenyl)methyl]-2-oxochromene-3-carboxamide
SMILESCCc1ccc(CN(C(=O)c2cc3ccccc3oc2=O)C2CC2)cc1
InChIInChI=1S/C22H21NO3/c1-2-15-7-9-16(10-8-15)14-23(18-11-12-18)21(24)19-13-17-5-3-4-6-20(17)26-22(19)25/h3-10,13,18H,2,11-12,14H2,1H3
InChIKeyDYMSNDXLVBCGCF-UHFFFAOYSA-N
XLogP4.16
TPSA50.52 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-cyclopropyl-N-[(4-fluorophenyl)methyl]-2-oxochromene-3-carboxamide
CID 3221339
N-[(4-ethylphenyl)methyl]-2-oxo-N-[[(2S)-oxolan-2-yl]methyl]chromene-3-carboxamide
CID 6557652
N-cyclohexyl-N-[(3,4-dimethoxyphenyl)methyl]-2-oxochromene-3-carboxamide
CID 3221341
N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-2-oxochromene-3-carboxamide
CID 4615689
N-(azetidin-3-yl)-N-ethyl-2-oxochromene-3-carboxamide
CID 66182545
N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(3-fluorophenyl)methyl]-2-oxochromene-3-carboxamide
CID 40643645
2-oxo-N-propyl-N-pyrrolidin-3-ylchromene-3-carboxamide
CID 119531116
N-methyl-2-oxo-N-piperidin-4-ylchromene-3-carboxamide
CID 43602148
N-(azetidin-3-yl)-N-methyl-2-oxochromene-3-carboxamide
CID 66185459
N-methyl-N-(1-methylpiperidin-4-yl)-2-oxochromene-3-carboxamide
CID 2347966
N-methyl-2-oxo-N-pyrrolidin-3-ylchromene-3-carboxamide
CID 63298023
N-methyl-N-(naphthalen-2-ylmethyl)-2-oxochromene-3-carboxamide
CID 18115026

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-N-[(4-ethylphenyl)methyl]-2-oxochromene-3-carboxamide?
The IUPAC name of N-cyclopropyl-N-[(4-ethylphenyl)methyl]-2-oxochromene-3-carboxamide (CID 86925520) is N-cyclopropyl-N-[(4-ethylphenyl)methyl]-2-oxochromene-3-carboxamide.
What is the SMILES notation for N-cyclopropyl-N-[(4-ethylphenyl)methyl]-2-oxochromene-3-carboxamide?
The canonical SMILES for N-cyclopropyl-N-[(4-ethylphenyl)methyl]-2-oxochromene-3-carboxamide is CCc1ccc(CN(C(=O)c2cc3ccccc3oc2=O)C2CC2)cc1.
What is the InChIKey of N-cyclopropyl-N-[(4-ethylphenyl)methyl]-2-oxochromene-3-carboxamide?
The InChIKey is DYMSNDXLVBCGCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO3/c1-2-15-7-9-16(10-8-15)14-23(18-11-12-18)21(24)19-13-17-5-3-4-6-20(17)26-22(19)25/h3-10,13,18H,2,11-12,14H2,1H3.
What are the key properties of N-cyclopropyl-N-[(4-ethylphenyl)methyl]-2-oxochromene-3-carboxamide?
N-cyclopropyl-N-[(4-ethylphenyl)methyl]-2-oxochromene-3-carboxamide has a molecular weight of 347.41 g/mol, XLogP of 4.16, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-N-[(4-ethylphenyl)methyl]-2-oxochromene-3-carboxamide is sourced from PubChem (CID 86925520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).