4-chloro-N-[5-methyl-2-[2-oxo-3-(1-phenylethyl)-1,3-diazinan-1-yl]phenyl]benzamide

C26H26ClN3O2 — CID 42868906

IUPAC4-chloro-N-[5-methyl-2-[2-oxo-3-(1-phenylethyl)-1,3-diazinan-1-yl]phenyl]benzamide
SMILESCc1ccc(N2CCCN(C(C)c3ccccc3)C2=O)c(NC(=O)c2ccc(Cl)cc2)c1
InChIInChI=1S/C26H26ClN3O2/c1-18-9-14-24(23(17-18)28-25(31)21-10-12-22(27)13-11-21)30-16-6-15-29(26(30)32)19(2)20-7-4-3-5-8-20/h3-5,7-14,17,19H,6,15-16H2,1-2H3,(H,28,31)
InChIKeyOONFZCGFTZVHFB-UHFFFAOYSA-N
MW447.97 g/mol
LogP6.29
Rot. Bonds5

About 4-chloro-N-[5-methyl-2-[2-oxo-3-(1-phenylethyl)-1,3-diazinan-1-yl]phenyl]benzamide

4-chloro-N-[5-methyl-2-[2-oxo-3-(1-phenylethyl)-1,3-diazinan-1-yl]phenyl]benzamide (PubChem CID 42868906) has the molecular formula C26H26ClN3O2 and a molecular weight of 447.97 g/mol. Its IUPAC name is 4-chloro-N-[5-methyl-2-[2-oxo-3-(1-phenylethyl)-1,3-diazinan-1-yl]phenyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[5-methyl-2-[2-oxo-3-(1-phenylethyl)-1,3-diazinan-1-yl]phenyl]benzamide
PubChem CID42868906
Molecular FormulaC26H26ClN3O2
Molecular Weight447.97 g/mol
Exact Mass447.17
IUPAC Name4-chloro-N-[5-methyl-2-[2-oxo-3-(1-phenylethyl)-1,3-diazinan-1-yl]phenyl]benzamide
SMILESCc1ccc(N2CCCN(C(C)c3ccccc3)C2=O)c(NC(=O)c2ccc(Cl)cc2)c1
InChIInChI=1S/C26H26ClN3O2/c1-18-9-14-24(23(17-18)28-25(31)21-10-12-22(27)13-11-21)30-16-6-15-29(26(30)32)19(2)20-7-4-3-5-8-20/h3-5,7-14,17,19H,6,15-16H2,1-2H3,(H,28,31)
InChIKeyOONFZCGFTZVHFB-UHFFFAOYSA-N
XLogP6.29
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.97
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[5-methyl-2-[2-oxo-3-(1-phenylethyl)-1,3-diazinan-1-yl]phenyl]-3-(4-methylphenyl)urea
CID 46070818
3-chloro-N-[5-methyl-2-[2-oxo-3-(1-phenylethyl)-1,3-diazinan-1-yl]phenyl]benzenesulfonamide
CID 42869262
N-[2-[3-[(3-chlorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]benzamide
CID 46070249
4-chloro-N-[5-methyl-2-[2-oxo-3-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-diazinan-1-yl]phenyl]benzamide
CID 46070414
N-[2-[3-[(4-chlorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]-3-methoxybenzamide
CID 46070655
N-[2-[3-[(3,5-dimethoxyphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]benzamide
CID 42868943
4-methoxy-N-[5-methyl-2-[3-[(4-methylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]benzamide
CID 46070214
3,4-dichloro-N-[5-methyl-2-[3-[(3-methylphenyl)methyl]-2-oxo-1,3-diazinan-1-yl]phenyl]benzamide
CID 46070237
N-[5-methyl-2-[2-oxo-3-[(4-propan-2-ylphenyl)methyl]-1,3-diazinan-1-yl]phenyl]furan-2-carboxamide
CID 46166545
4-methyl-3-nitro-N-[4-[2-oxo-3-[(1R)-1-phenylethyl]-1,3-diazinan-1-yl]phenyl]benzamide
CID 92999493
N-[5-methyl-2-[2-oxo-3-[(4-propan-2-ylphenyl)methyl]-1,3-diazinan-1-yl]phenyl]thiophene-2-carboxamide
CID 46070498
N-[2-[3-[(3,4-difluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-5-methylphenyl]-4-methoxybenzamide
CID 42868886

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[5-methyl-2-[2-oxo-3-(1-phenylethyl)-1,3-diazinan-1-yl]phenyl]benzamide?
The IUPAC name of 4-chloro-N-[5-methyl-2-[2-oxo-3-(1-phenylethyl)-1,3-diazinan-1-yl]phenyl]benzamide (CID 42868906) is 4-chloro-N-[5-methyl-2-[2-oxo-3-(1-phenylethyl)-1,3-diazinan-1-yl]phenyl]benzamide.
What is the SMILES notation for 4-chloro-N-[5-methyl-2-[2-oxo-3-(1-phenylethyl)-1,3-diazinan-1-yl]phenyl]benzamide?
The canonical SMILES for 4-chloro-N-[5-methyl-2-[2-oxo-3-(1-phenylethyl)-1,3-diazinan-1-yl]phenyl]benzamide is Cc1ccc(N2CCCN(C(C)c3ccccc3)C2=O)c(NC(=O)c2ccc(Cl)cc2)c1.
What is the InChIKey of 4-chloro-N-[5-methyl-2-[2-oxo-3-(1-phenylethyl)-1,3-diazinan-1-yl]phenyl]benzamide?
The InChIKey is OONFZCGFTZVHFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN3O2/c1-18-9-14-24(23(17-18)28-25(31)21-10-12-22(27)13-11-21)30-16-6-15-29(26(30)32)19(2)20-7-4-3-5-8-20/h3-5,7-14,17,19H,6,15-16H2,1-2H3,(H,28,31).
What are the key properties of 4-chloro-N-[5-methyl-2-[2-oxo-3-(1-phenylethyl)-1,3-diazinan-1-yl]phenyl]benzamide?
4-chloro-N-[5-methyl-2-[2-oxo-3-(1-phenylethyl)-1,3-diazinan-1-yl]phenyl]benzamide has a molecular weight of 447.97 g/mol, XLogP of 6.29, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[5-methyl-2-[2-oxo-3-(1-phenylethyl)-1,3-diazinan-1-yl]phenyl]benzamide is sourced from PubChem (CID 42868906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).