2-N-(4-aminocyclohexyl)-3-(3,4-dichlorobenzoyl)-1-N-(4-methylphenyl)-1,3-diazinane-1,2-dicarboxamide

C26H31Cl2N5O3 — CID 23876800

IUPAC2-N-(4-aminocyclohexyl)-3-(3,4-dichlorobenzoyl)-1-N-(4-methylphenyl)-1,3-diazinane-1,2-dicarboxamide
SMILESCc1ccc(NC(=O)N2CCCN(C(=O)c3ccc(Cl)c(Cl)c3)C2C(=O)NC2CCC(N)CC2)cc1
InChIInChI=1S/C26H31Cl2N5O3/c1-16-3-8-20(9-4-16)31-26(36)33-14-2-13-32(25(35)17-5-12-21(27)22(28)15-17)24(33)23(34)30-19-10-6-18(29)7-11-19/h3-5,8-9,12,15,18-19,24H,2,6-7,10-11,13-14,29H2,1H3,(H,30,34)(H,31,36)
InChIKeyVVWCJBGHANGZJV-UHFFFAOYSA-N
MW532.47 g/mol
LogP4.39
Rot. Bonds4

About 2-N-(4-aminocyclohexyl)-3-(3,4-dichlorobenzoyl)-1-N-(4-methylphenyl)-1,3-diazinane-1,2-dicarboxamide

2-N-(4-aminocyclohexyl)-3-(3,4-dichlorobenzoyl)-1-N-(4-methylphenyl)-1,3-diazinane-1,2-dicarboxamide (PubChem CID 23876800) has the molecular formula C26H31Cl2N5O3 and a molecular weight of 532.47 g/mol. Its IUPAC name is 2-N-(4-aminocyclohexyl)-3-(3,4-dichlorobenzoyl)-1-N-(4-methylphenyl)-1,3-diazinane-1,2-dicarboxamide.

Molecular Properties

Compound Name2-N-(4-aminocyclohexyl)-3-(3,4-dichlorobenzoyl)-1-N-(4-methylphenyl)-1,3-diazinane-1,2-dicarboxamide
PubChem CID23876800
Molecular FormulaC26H31Cl2N5O3
Molecular Weight532.47 g/mol
Exact Mass531.18
IUPAC Name2-N-(4-aminocyclohexyl)-3-(3,4-dichlorobenzoyl)-1-N-(4-methylphenyl)-1,3-diazinane-1,2-dicarboxamide
SMILESCc1ccc(NC(=O)N2CCCN(C(=O)c3ccc(Cl)c(Cl)c3)C2C(=O)NC2CCC(N)CC2)cc1
InChIInChI=1S/C26H31Cl2N5O3/c1-16-3-8-20(9-4-16)31-26(36)33-14-2-13-32(25(35)17-5-12-21(27)22(28)15-17)24(33)23(34)30-19-10-6-18(29)7-11-19/h3-5,8-9,12,15,18-19,24H,2,6-7,10-11,13-14,29H2,1H3,(H,30,34)(H,31,36)
InChIKeyVVWCJBGHANGZJV-UHFFFAOYSA-N
XLogP4.39
TPSA107.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.47
LogP ≤ 54.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-N-(4-aminocyclohexyl)-3-(3,4-dimethylbenzoyl)-1-N-(4-methoxyphenyl)imidazolidine-1,2-dicarboxamide
CID 23876492
2-N-(4-aminocyclohexyl)-1-N-(3-methylphenyl)-3-(pyridine-3-carbonyl)-1,3-diazinane-1,2-dicarboxamide
CID 23941237
N-(4-aminocyclohexyl)-1-(3-bromobenzoyl)-3-(3,4-dichlorobenzoyl)imidazolidine-2-carboxamide
CID 23903155
2-N-(4-aminocyclohexyl)-3-N-(3-fluorophenyl)-1-N-(4-methylphenyl)imidazolidine-1,2,3-tricarboxamide
CID 23764104
N-(4-aminocyclohexyl)-1-[2-(4-chlorophenoxy)acetyl]-3-(3,4-dichlorobenzoyl)imidazolidine-2-carboxamide
CID 23990040
N-(4-aminocyclohexyl)-1-(3,5-difluorobenzoyl)-3-(4-fluorobenzoyl)-1,3-diazinane-2-carboxamide
CID 23934588
2-N-(4-aminocyclohexyl)-3-(3,5-difluorobenzoyl)-1-N-(3-fluorophenyl)imidazolidine-1,2-dicarboxamide
CID 23821876
N-(4-aminocyclohexyl)-1-(3-methylbenzoyl)-3-(pyridine-3-carbonyl)imidazolidine-2-carboxamide
CID 23740092
N-(4-aminocyclohexyl)-1-(3-methylbenzoyl)-3-(3-phenylpropanoyl)-1,3-diazinane-2-carboxamide
CID 23883208
N-(4-aminocyclohexyl)-1-(3-chloro-4-fluorophenyl)sulfonyl-3-(3-methylbenzoyl)-1,3-diazinane-2-carboxamide
CID 23765869
2-N-(4-aminocyclohexyl)-3-N-(3-chlorophenyl)-1-N-(3-fluorophenyl)imidazolidine-1,2,3-tricarboxamide
CID 23994221
N-[5-(cyclopropylcarbamoyl)-2-methylphenyl]-1-(3,4-dichlorobenzoyl)pyrrolidine-2-carboxamide
CID 112833762

Frequently Asked Questions

What is the IUPAC name of 2-N-(4-aminocyclohexyl)-3-(3,4-dichlorobenzoyl)-1-N-(4-methylphenyl)-1,3-diazinane-1,2-dicarboxamide?
The IUPAC name of 2-N-(4-aminocyclohexyl)-3-(3,4-dichlorobenzoyl)-1-N-(4-methylphenyl)-1,3-diazinane-1,2-dicarboxamide (CID 23876800) is 2-N-(4-aminocyclohexyl)-3-(3,4-dichlorobenzoyl)-1-N-(4-methylphenyl)-1,3-diazinane-1,2-dicarboxamide.
What is the SMILES notation for 2-N-(4-aminocyclohexyl)-3-(3,4-dichlorobenzoyl)-1-N-(4-methylphenyl)-1,3-diazinane-1,2-dicarboxamide?
The canonical SMILES for 2-N-(4-aminocyclohexyl)-3-(3,4-dichlorobenzoyl)-1-N-(4-methylphenyl)-1,3-diazinane-1,2-dicarboxamide is Cc1ccc(NC(=O)N2CCCN(C(=O)c3ccc(Cl)c(Cl)c3)C2C(=O)NC2CCC(N)CC2)cc1.
What is the InChIKey of 2-N-(4-aminocyclohexyl)-3-(3,4-dichlorobenzoyl)-1-N-(4-methylphenyl)-1,3-diazinane-1,2-dicarboxamide?
The InChIKey is VVWCJBGHANGZJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31Cl2N5O3/c1-16-3-8-20(9-4-16)31-26(36)33-14-2-13-32(25(35)17-5-12-21(27)22(28)15-17)24(33)23(34)30-19-10-6-18(29)7-11-19/h3-5,8-9,12,15,18-19,24H,2,6-7,10-11,13-14,29H2,1H3,(H,30,34)(H,31,36).
What are the key properties of 2-N-(4-aminocyclohexyl)-3-(3,4-dichlorobenzoyl)-1-N-(4-methylphenyl)-1,3-diazinane-1,2-dicarboxamide?
2-N-(4-aminocyclohexyl)-3-(3,4-dichlorobenzoyl)-1-N-(4-methylphenyl)-1,3-diazinane-1,2-dicarboxamide has a molecular weight of 532.47 g/mol, XLogP of 4.39, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(4-aminocyclohexyl)-3-(3,4-dichlorobenzoyl)-1-N-(4-methylphenyl)-1,3-diazinane-1,2-dicarboxamide is sourced from PubChem (CID 23876800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).