6-chloro-N-[2-morpholin-4-yl-2-(4-propan-2-ylphenyl)ethyl]-4-oxochromene-2-carboxamide

C25H27ClN2O4 — CID 45155230

IUPAC6-chloro-N-[2-morpholin-4-yl-2-(4-propan-2-ylphenyl)ethyl]-4-oxochromene-2-carboxamide
SMILESCC(C)c1ccc(C(CNC(=O)c2cc(=O)c3cc(Cl)ccc3o2)N2CCOCC2)cc1
InChIInChI=1S/C25H27ClN2O4/c1-16(2)17-3-5-18(6-4-17)21(28-9-11-31-12-10-28)15-27-25(30)24-14-22(29)20-13-19(26)7-8-23(20)32-24/h3-8,13-14,16,21H,9-12,15H2,1-2H3,(H,27,30)
InChIKeyNIPWXCKZWMFQQU-UHFFFAOYSA-N
MW454.95 g/mol
LogP4.37
Rot. Bonds6

About 6-chloro-N-[2-morpholin-4-yl-2-(4-propan-2-ylphenyl)ethyl]-4-oxochromene-2-carboxamide

6-chloro-N-[2-morpholin-4-yl-2-(4-propan-2-ylphenyl)ethyl]-4-oxochromene-2-carboxamide (PubChem CID 45155230) has the molecular formula C25H27ClN2O4 and a molecular weight of 454.95 g/mol. Its IUPAC name is 6-chloro-N-[2-morpholin-4-yl-2-(4-propan-2-ylphenyl)ethyl]-4-oxochromene-2-carboxamide.

Molecular Properties

Compound Name6-chloro-N-[2-morpholin-4-yl-2-(4-propan-2-ylphenyl)ethyl]-4-oxochromene-2-carboxamide
PubChem CID45155230
Molecular FormulaC25H27ClN2O4
Molecular Weight454.95 g/mol
Exact Mass454.17
IUPAC Name6-chloro-N-[2-morpholin-4-yl-2-(4-propan-2-ylphenyl)ethyl]-4-oxochromene-2-carboxamide
SMILESCC(C)c1ccc(C(CNC(=O)c2cc(=O)c3cc(Cl)ccc3o2)N2CCOCC2)cc1
InChIInChI=1S/C25H27ClN2O4/c1-16(2)17-3-5-18(6-4-17)21(28-9-11-31-12-10-28)15-27-25(30)24-14-22(29)20-13-19(26)7-8-23(20)32-24/h3-8,13-14,16,21H,9-12,15H2,1-2H3,(H,27,30)
InChIKeyNIPWXCKZWMFQQU-UHFFFAOYSA-N
XLogP4.37
TPSA71.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.95
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-chloro-N-[(2R)-2-(4-methylphenyl)-2-piperidin-1-ylethyl]-4-oxochromene-2-carboxamide
CID 35574606
6-chloro-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4-oxochromene-2-carboxamide
CID 45154906
N-[2-(4-tert-butylphenyl)-2-pyrrolidin-1-ylethyl]-6-chloro-4-oxochromene-2-carboxamide;hydrochloride
CID 52988291
6-ethyl-N-[(2R)-2-(4-methylphenyl)-2-morpholin-4-ylethyl]-4-oxochromene-2-carboxamide
CID 35574653
N-[(2S)-2-(4-chlorophenyl)-2-piperidin-1-ylethyl]-6-methyl-4-oxochromene-2-carboxamide
CID 35574240
6-bromo-N-(2-morpholin-4-yl-2-phenylethyl)-4-oxochromene-2-carboxamide
CID 45155279
N-[2-(4-tert-butylphenyl)-2-morpholin-4-ylethyl]-6-chloro-7-methyl-4-oxochromene-2-carboxamide
CID 45155229
6-chloro-7-methyl-4-oxo-N-[(2S)-2-piperidin-1-yl-2-(4-propan-2-ylphenyl)ethyl]chromene-2-carboxamide
CID 35578842
6-chloro-7-methyl-4-oxo-N-[(2R)-2-piperidin-1-yl-2-(4-propan-2-ylphenyl)ethyl]chromene-2-carboxamide
CID 35578846
6-chloro-4-oxo-N-[2-pyrrolidin-1-yl-2-[3-(trifluoromethyl)phenyl]ethyl]chromene-2-carboxamide
CID 118984630
6-chloro-4-oxo-N-[(2S)-2-pyrrolidin-1-yl-2-[3-(trifluoromethyl)phenyl]ethyl]chromene-2-carboxamide
CID 124711099
6-ethyl-N-[(2S)-2-(4-ethylphenyl)-2-piperidin-1-ylethyl]-4-oxochromene-2-carboxamide
CID 35671586

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[2-morpholin-4-yl-2-(4-propan-2-ylphenyl)ethyl]-4-oxochromene-2-carboxamide?
The IUPAC name of 6-chloro-N-[2-morpholin-4-yl-2-(4-propan-2-ylphenyl)ethyl]-4-oxochromene-2-carboxamide (CID 45155230) is 6-chloro-N-[2-morpholin-4-yl-2-(4-propan-2-ylphenyl)ethyl]-4-oxochromene-2-carboxamide.
What is the SMILES notation for 6-chloro-N-[2-morpholin-4-yl-2-(4-propan-2-ylphenyl)ethyl]-4-oxochromene-2-carboxamide?
The canonical SMILES for 6-chloro-N-[2-morpholin-4-yl-2-(4-propan-2-ylphenyl)ethyl]-4-oxochromene-2-carboxamide is CC(C)c1ccc(C(CNC(=O)c2cc(=O)c3cc(Cl)ccc3o2)N2CCOCC2)cc1.
What is the InChIKey of 6-chloro-N-[2-morpholin-4-yl-2-(4-propan-2-ylphenyl)ethyl]-4-oxochromene-2-carboxamide?
The InChIKey is NIPWXCKZWMFQQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN2O4/c1-16(2)17-3-5-18(6-4-17)21(28-9-11-31-12-10-28)15-27-25(30)24-14-22(29)20-13-19(26)7-8-23(20)32-24/h3-8,13-14,16,21H,9-12,15H2,1-2H3,(H,27,30).
What are the key properties of 6-chloro-N-[2-morpholin-4-yl-2-(4-propan-2-ylphenyl)ethyl]-4-oxochromene-2-carboxamide?
6-chloro-N-[2-morpholin-4-yl-2-(4-propan-2-ylphenyl)ethyl]-4-oxochromene-2-carboxamide has a molecular weight of 454.95 g/mol, XLogP of 4.37, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[2-morpholin-4-yl-2-(4-propan-2-ylphenyl)ethyl]-4-oxochromene-2-carboxamide is sourced from PubChem (CID 45155230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).