N-benzyl-4-chloro-N-[(6-methyl-4-oxochromen-3-yl)methyl]benzamide

C25H20ClNO3 — CID 4044642

IUPACN-benzyl-4-chloro-N-[(6-methyl-4-oxochromen-3-yl)methyl]benzamide
SMILESCc1ccc2occ(CN(Cc3ccccc3)C(=O)c3ccc(Cl)cc3)c(=O)c2c1
InChIInChI=1S/C25H20ClNO3/c1-17-7-12-23-22(13-17)24(28)20(16-30-23)15-27(14-18-5-3-2-4-6-18)25(29)19-8-10-21(26)11-9-19/h2-13,16H,14-15H2,1H3
InChIKeyPYPNRDKEVWHHDL-UHFFFAOYSA-N
MW417.89 g/mol
LogP5.60
Rot. Bonds5

About N-benzyl-4-chloro-N-[(6-methyl-4-oxochromen-3-yl)methyl]benzamide

N-benzyl-4-chloro-N-[(6-methyl-4-oxochromen-3-yl)methyl]benzamide (PubChem CID 4044642) has the molecular formula C25H20ClNO3 and a molecular weight of 417.89 g/mol. Its IUPAC name is N-benzyl-4-chloro-N-[(6-methyl-4-oxochromen-3-yl)methyl]benzamide.

Molecular Properties

Compound NameN-benzyl-4-chloro-N-[(6-methyl-4-oxochromen-3-yl)methyl]benzamide
PubChem CID4044642
Molecular FormulaC25H20ClNO3
Molecular Weight417.89 g/mol
Exact Mass417.11
IUPAC NameN-benzyl-4-chloro-N-[(6-methyl-4-oxochromen-3-yl)methyl]benzamide
SMILESCc1ccc2occ(CN(Cc3ccccc3)C(=O)c3ccc(Cl)cc3)c(=O)c2c1
InChIInChI=1S/C25H20ClNO3/c1-17-7-12-23-22(13-17)24(28)20(16-30-23)15-27(14-18-5-3-2-4-6-18)25(29)19-8-10-21(26)11-9-19/h2-13,16H,14-15H2,1H3
InChIKeyPYPNRDKEVWHHDL-UHFFFAOYSA-N
XLogP5.60
TPSA50.52 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.89
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-benzyl-4-fluoro-N-[(6-methyl-4-oxochromen-3-yl)methyl]benzamide
CID 4044638
N-benzyl-2-chloro-N-[(6-methyl-4-oxochromen-3-yl)methyl]benzamide
CID 4044640
N-[2-[benzyl-[(6-methyl-4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-4-chloro-N-(2-methoxyethyl)benzamide
CID 4052081
N-benzyl-4-butoxy-N-[(6-methyl-4-oxochromen-3-yl)methyl]benzamide
CID 42785964
N-benzyl-2-methyl-N-[(6-methyl-4-oxochromen-3-yl)methyl]benzamide
CID 42785956
N-benzyl-N-[(6-methyl-4-oxochromen-3-yl)methyl]butanamide
CID 42785941
N-[2-[benzyl-[(6-methyl-4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-butyl-3-chlorobenzamide
CID 5081173
N-[2-[benzyl-[(6-methyl-4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-butyl-2,4-dichlorobenzamide
CID 42786276
ethyl 2-[[benzyl-[(6-methyl-4-oxochromen-3-yl)methyl]carbamoyl]amino]acetate
CID 3925779
N-benzyl-2-[(4-chlorophenyl)carbamoyl-(3-methylbutyl)amino]-N-[(6-methyl-4-oxochromen-3-yl)methyl]acetamide
CID 4085638
N-benzyl-2-[[2-(4-chlorophenoxy)acetyl]-prop-2-enylamino]-N-[(6-methyl-4-oxochromen-3-yl)methyl]acetamide
CID 5175760
1-benzyl-1-[(6-methyl-4-oxochromen-3-yl)methyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 4013344

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-chloro-N-[(6-methyl-4-oxochromen-3-yl)methyl]benzamide?
The IUPAC name of N-benzyl-4-chloro-N-[(6-methyl-4-oxochromen-3-yl)methyl]benzamide (CID 4044642) is N-benzyl-4-chloro-N-[(6-methyl-4-oxochromen-3-yl)methyl]benzamide.
What is the SMILES notation for N-benzyl-4-chloro-N-[(6-methyl-4-oxochromen-3-yl)methyl]benzamide?
The canonical SMILES for N-benzyl-4-chloro-N-[(6-methyl-4-oxochromen-3-yl)methyl]benzamide is Cc1ccc2occ(CN(Cc3ccccc3)C(=O)c3ccc(Cl)cc3)c(=O)c2c1.
What is the InChIKey of N-benzyl-4-chloro-N-[(6-methyl-4-oxochromen-3-yl)methyl]benzamide?
The InChIKey is PYPNRDKEVWHHDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClNO3/c1-17-7-12-23-22(13-17)24(28)20(16-30-23)15-27(14-18-5-3-2-4-6-18)25(29)19-8-10-21(26)11-9-19/h2-13,16H,14-15H2,1H3.
What are the key properties of N-benzyl-4-chloro-N-[(6-methyl-4-oxochromen-3-yl)methyl]benzamide?
N-benzyl-4-chloro-N-[(6-methyl-4-oxochromen-3-yl)methyl]benzamide has a molecular weight of 417.89 g/mol, XLogP of 5.60, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-chloro-N-[(6-methyl-4-oxochromen-3-yl)methyl]benzamide is sourced from PubChem (CID 4044642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).