N-benzyl-2-chloro-N-[(6-methyl-4-oxochromen-3-yl)methyl]benzamide

C25H20ClNO3 — CID 4044640

IUPACN-benzyl-2-chloro-N-[(6-methyl-4-oxochromen-3-yl)methyl]benzamide
SMILESCc1ccc2occ(CN(Cc3ccccc3)C(=O)c3ccccc3Cl)c(=O)c2c1
InChIInChI=1S/C25H20ClNO3/c1-17-11-12-23-21(13-17)24(28)19(16-30-23)15-27(14-18-7-3-2-4-8-18)25(29)20-9-5-6-10-22(20)26/h2-13,16H,14-15H2,1H3
InChIKeyVLQPUNPTZXYPLF-UHFFFAOYSA-N
MW417.89 g/mol
LogP5.60
Rot. Bonds5

About N-benzyl-2-chloro-N-[(6-methyl-4-oxochromen-3-yl)methyl]benzamide

N-benzyl-2-chloro-N-[(6-methyl-4-oxochromen-3-yl)methyl]benzamide (PubChem CID 4044640) has the molecular formula C25H20ClNO3 and a molecular weight of 417.89 g/mol. Its IUPAC name is N-benzyl-2-chloro-N-[(6-methyl-4-oxochromen-3-yl)methyl]benzamide.

Molecular Properties

Compound NameN-benzyl-2-chloro-N-[(6-methyl-4-oxochromen-3-yl)methyl]benzamide
PubChem CID4044640
Molecular FormulaC25H20ClNO3
Molecular Weight417.89 g/mol
Exact Mass417.11
IUPAC NameN-benzyl-2-chloro-N-[(6-methyl-4-oxochromen-3-yl)methyl]benzamide
SMILESCc1ccc2occ(CN(Cc3ccccc3)C(=O)c3ccccc3Cl)c(=O)c2c1
InChIInChI=1S/C25H20ClNO3/c1-17-11-12-23-21(13-17)24(28)19(16-30-23)15-27(14-18-7-3-2-4-8-18)25(29)20-9-5-6-10-22(20)26/h2-13,16H,14-15H2,1H3
InChIKeyVLQPUNPTZXYPLF-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-2-methyl-N-[(6-methyl-4-oxochromen-3-yl)methyl]benzamide
CID 42785956
N-benzyl-4-chloro-N-[(6-methyl-4-oxochromen-3-yl)methyl]benzamide
CID 4044642
N-benzyl-4-fluoro-N-[(6-methyl-4-oxochromen-3-yl)methyl]benzamide
CID 4044638
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-2,4-dichlorobenzamide
CID 42786276
N-benzyl-4-butoxy-N-[(6-methyl-4-oxochromen-3-yl)methyl]benzamide
CID 42785964
N-[2-[benzyl-[(6-methyl-4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-2-chloro-4-nitro-N-prop-2-enylbenzamide
CID 5227550
ethyl 2-[[benzyl-[(6-methyl-4-oxochromen-3-yl)methyl]carbamoyl]amino]acetate
CID 3925779
1-benzyl-1-[(6-methyl-4-oxochromen-3-yl)methyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 4013344
N-[2-[benzyl-[(6-methyl-4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-4-chloro-N-(2-methoxyethyl)benzamide
CID 4052081
N-benzyl-2-[(2-chloroacetyl)-prop-2-enylamino]-N-[(6-methyl-4-oxochromen-3-yl)methyl]acetamide
CID 4302409
N-[2-[benzyl-[(6-methyl-4-oxochromen-3-yl)methyl]amino]-2-oxoethyl]-N-butyl-3-chlorobenzamide
CID 5081173

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-chloro-N-[(6-methyl-4-oxochromen-3-yl)methyl]benzamide?
The IUPAC name of N-benzyl-2-chloro-N-[(6-methyl-4-oxochromen-3-yl)methyl]benzamide (CID 4044640) is N-benzyl-2-chloro-N-[(6-methyl-4-oxochromen-3-yl)methyl]benzamide.
What is the SMILES notation for N-benzyl-2-chloro-N-[(6-methyl-4-oxochromen-3-yl)methyl]benzamide?
The canonical SMILES for N-benzyl-2-chloro-N-[(6-methyl-4-oxochromen-3-yl)methyl]benzamide is Cc1ccc2occ(CN(Cc3ccccc3)C(=O)c3ccccc3Cl)c(=O)c2c1.
What is the InChIKey of N-benzyl-2-chloro-N-[(6-methyl-4-oxochromen-3-yl)methyl]benzamide?
The InChIKey is VLQPUNPTZXYPLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClNO3/c1-17-11-12-23-21(13-17)24(28)19(16-30-23)15-27(14-18-7-3-2-4-8-18)25(29)20-9-5-6-10-22(20)26/h2-13,16H,14-15H2,1H3.
What are the key properties of N-benzyl-2-chloro-N-[(6-methyl-4-oxochromen-3-yl)methyl]benzamide?
N-benzyl-2-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-2-chloro-N-[(6-methyl-4-oxochromen-3-yl)methyl]benzamide is sourced from PubChem (CID 4044640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).