N-(4-aminocyclohexyl)-1-(3-methylbenzoyl)-3-(3-phenylpropanoyl)-1,3-diazinane-2-carboxamide

C28H36N4O3 — CID 23883208

IUPACN-(4-aminocyclohexyl)-1-(3-methylbenzoyl)-3-(3-phenylpropanoyl)-1,3-diazinane-2-carboxamide
SMILESCc1cccc(C(=O)N2CCCN(C(=O)CCc3ccccc3)C2C(=O)NC2CCC(N)CC2)c1
InChIInChI=1S/C28H36N4O3/c1-20-7-5-10-22(19-20)28(35)32-18-6-17-31(25(33)16-11-21-8-3-2-4-9-21)27(32)26(34)30-24-14-12-23(29)13-15-24/h2-5,7-10,19,23-24,27H,6,11-18,29H2,1H3,(H,30,34)
InChIKeyKPDBLVKYBQYCGD-UHFFFAOYSA-N
MW476.62 g/mol
LogP3.01
Rot. Bonds6

About N-(4-aminocyclohexyl)-1-(3-methylbenzoyl)-3-(3-phenylpropanoyl)-1,3-diazinane-2-carboxamide

N-(4-aminocyclohexyl)-1-(3-methylbenzoyl)-3-(3-phenylpropanoyl)-1,3-diazinane-2-carboxamide (PubChem CID 23883208) has the molecular formula C28H36N4O3 and a molecular weight of 476.62 g/mol. Its IUPAC name is N-(4-aminocyclohexyl)-1-(3-methylbenzoyl)-3-(3-phenylpropanoyl)-1,3-diazinane-2-carboxamide.

Molecular Properties

Compound NameN-(4-aminocyclohexyl)-1-(3-methylbenzoyl)-3-(3-phenylpropanoyl)-1,3-diazinane-2-carboxamide
PubChem CID23883208
Molecular FormulaC28H36N4O3
Molecular Weight476.62 g/mol
Exact Mass476.28
IUPAC NameN-(4-aminocyclohexyl)-1-(3-methylbenzoyl)-3-(3-phenylpropanoyl)-1,3-diazinane-2-carboxamide
SMILESCc1cccc(C(=O)N2CCCN(C(=O)CCc3ccccc3)C2C(=O)NC2CCC(N)CC2)c1
InChIInChI=1S/C28H36N4O3/c1-20-7-5-10-22(19-20)28(35)32-18-6-17-31(25(33)16-11-21-8-3-2-4-9-21)27(32)26(34)30-24-14-12-23(29)13-15-24/h2-5,7-10,19,23-24,27H,6,11-18,29H2,1H3,(H,30,34)
InChIKeyKPDBLVKYBQYCGD-UHFFFAOYSA-N
XLogP3.01
TPSA95.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.62
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

phenyl 2-[(4-aminocyclohexyl)carbamoyl]-3-(3-methylbenzoyl)imidazolidine-1-carboxylate
CID 23884026
N-(4-aminocyclohexyl)-1-(3-methylbenzoyl)-3-(pyridine-3-carbonyl)imidazolidine-2-carboxamide
CID 23740092
N-(4-aminocyclohexyl)-1-benzoyl-3-(3-fluorobenzoyl)imidazolidine-2-carboxamide
CID 23937280
N-(4-aminocyclohexyl)-1-benzylsulfonyl-3-(3-bromobenzoyl)-1,3-diazinane-2-carboxamide
CID 23879217
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-chloro-4-fluorophenyl)sulfonyl-3-(3-methylbenzoyl)-1,3-diazinane-2-carboxamide
CID 23765869
N-(4-aminocyclohexyl)-1-(3-methoxybenzoyl)-3-methylsulfonyl-1,3-diazinane-2-carboxamide
CID 23769733
(2R)-N-(4-benzamidocyclohexyl)-1-(3-phenylpropanoyl)pyrrolidine-2-carboxamide
CID 46105589
(2S)-N-(4-benzamidocyclohexyl)-1-(3-phenylpropanoyl)pyrrolidine-2-carboxamide
CID 51071444
2-N-(4-aminocyclohexyl)-3-(3,4-dichlorobenzoyl)-1-N-(4-methylphenyl)-1,3-diazinane-1,2-dicarboxamide
CID 23876800
N-(4-aminocyclohexyl)-1-(3,5-difluorobenzoyl)-3-(4-fluorobenzoyl)-1,3-diazinane-2-carboxamide
CID 23934588
2-N-(4-aminocyclohexyl)-3-[2-(4-methoxyphenyl)acetyl]-1-N-(3-methylphenyl)imidazolidine-1,2-dicarboxamide
CID 23771261

Frequently Asked Questions

What is the IUPAC name of N-(4-aminocyclohexyl)-1-(3-methylbenzoyl)-3-(3-phenylpropanoyl)-1,3-diazinane-2-carboxamide?
The IUPAC name of N-(4-aminocyclohexyl)-1-(3-methylbenzoyl)-3-(3-phenylpropanoyl)-1,3-diazinane-2-carboxamide (CID 23883208) is N-(4-aminocyclohexyl)-1-(3-methylbenzoyl)-3-(3-phenylpropanoyl)-1,3-diazinane-2-carboxamide.
What is the SMILES notation for N-(4-aminocyclohexyl)-1-(3-methylbenzoyl)-3-(3-phenylpropanoyl)-1,3-diazinane-2-carboxamide?
The canonical SMILES for N-(4-aminocyclohexyl)-1-(3-methylbenzoyl)-3-(3-phenylpropanoyl)-1,3-diazinane-2-carboxamide is Cc1cccc(C(=O)N2CCCN(C(=O)CCc3ccccc3)C2C(=O)NC2CCC(N)CC2)c1.
What is the InChIKey of N-(4-aminocyclohexyl)-1-(3-methylbenzoyl)-3-(3-phenylpropanoyl)-1,3-diazinane-2-carboxamide?
The InChIKey is KPDBLVKYBQYCGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4O3/c1-20-7-5-10-22(19-20)28(35)32-18-6-17-31(25(33)16-11-21-8-3-2-4-9-21)27(32)26(34)30-24-14-12-23(29)13-15-24/h2-5,7-10,19,23-24,27H,6,11-18,29H2,1H3,(H,30,34).
What are the key properties of N-(4-aminocyclohexyl)-1-(3-methylbenzoyl)-3-(3-phenylpropanoyl)-1,3-diazinane-2-carboxamide?
N-(4-aminocyclohexyl)-1-(3-methylbenzoyl)-3-(3-phenylpropanoyl)-1,3-diazinane-2-carboxamide has a molecular weight of 476.62 g/mol, XLogP of 3.01, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-aminocyclohexyl)-1-(3-methylbenzoyl)-3-(3-phenylpropanoyl)-1,3-diazinane-2-carboxamide is sourced from PubChem (CID 23883208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).