N-(2-aminoethyl)-1-(cyclohexanecarbonyl)-3-(3-methylbenzoyl)-1,3-diazinane-2-carboxamide

C22H32N4O3 — CID 23958826

IUPACN-(2-aminoethyl)-1-(cyclohexanecarbonyl)-3-(3-methylbenzoyl)-1,3-diazinane-2-carboxamide
SMILESCc1cccc(C(=O)N2CCCN(C(=O)C3CCCCC3)C2C(=O)NCCN)c1
InChIInChI=1S/C22H32N4O3/c1-16-7-5-10-18(15-16)22(29)26-14-6-13-25(20(26)19(27)24-12-11-23)21(28)17-8-3-2-4-9-17/h5,7,10,15,17,20H,2-4,6,8-9,11-14,23H2,1H3,(H,24,27)
InChIKeyDBHIGSMQUIHURS-UHFFFAOYSA-N
MW400.52 g/mol
LogP1.65
Rot. Bonds5

About N-(2-aminoethyl)-1-(cyclohexanecarbonyl)-3-(3-methylbenzoyl)-1,3-diazinane-2-carboxamide

N-(2-aminoethyl)-1-(cyclohexanecarbonyl)-3-(3-methylbenzoyl)-1,3-diazinane-2-carboxamide (PubChem CID 23958826) has the molecular formula C22H32N4O3 and a molecular weight of 400.52 g/mol. Its IUPAC name is N-(2-aminoethyl)-1-(cyclohexanecarbonyl)-3-(3-methylbenzoyl)-1,3-diazinane-2-carboxamide.

Molecular Properties

Compound NameN-(2-aminoethyl)-1-(cyclohexanecarbonyl)-3-(3-methylbenzoyl)-1,3-diazinane-2-carboxamide
PubChem CID23958826
Molecular FormulaC22H32N4O3
Molecular Weight400.52 g/mol
Exact Mass400.25
IUPAC NameN-(2-aminoethyl)-1-(cyclohexanecarbonyl)-3-(3-methylbenzoyl)-1,3-diazinane-2-carboxamide
SMILESCc1cccc(C(=O)N2CCCN(C(=O)C3CCCCC3)C2C(=O)NCCN)c1
InChIInChI=1S/C22H32N4O3/c1-16-7-5-10-18(15-16)22(29)26-14-6-13-25(20(26)19(27)24-12-11-23)21(28)17-8-3-2-4-9-17/h5,7,10,15,17,20H,2-4,6,8-9,11-14,23H2,1H3,(H,24,27)
InChIKeyDBHIGSMQUIHURS-UHFFFAOYSA-N
XLogP1.65
TPSA95.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-(2-aminoethyl)-1-(cyclohexanecarbonyl)-3-(3-methylbenzoyl)-1,3-diazinane-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2-aminoethyl)-1-(5-bromopyridine-3-carbonyl)-3-(3-methylbenzoyl)-1,3-diazinane-2-carboxamide
CID 23909512
N-(2-aminoethyl)-1-(3-bromobenzoyl)-3-(4-methylbenzoyl)imidazolidine-2-carboxamide
CID 23884474
[(2R)-2-[2-(azepan-1-yl)ethyl]piperidin-1-yl]-(3-methylphenyl)methanone
CID 26819143
[2-[2-(azepan-1-yl)ethyl]piperidin-1-yl]-(3-methylphenyl)methanone
CID 23607107
(3-methylphenyl)-[2-(2-piperidin-1-ylethyl)piperidin-1-yl]methanone;hydrochloride
CID 52984382
2-N-(2-aminoethyl)-1-N-(3-methylphenyl)-3-(pyridine-3-carbonyl)imidazolidine-1,2-dicarboxamide
CID 23908107
1-[1-(3-methylbenzoyl)piperidin-2-yl]propan-2-one
CID 79549536
[2-(2-chloroethyl)piperidin-1-yl]-(3-methylphenyl)methanone
CID 55187614
N-(2-aminoethyl)-1-(3,4-difluorobenzoyl)-3-(4-fluorobenzoyl)-1,3-diazinane-2-carboxamide
CID 23762658
[2-(2-hydroxypropyl)piperidin-1-yl]-(3-methylphenyl)methanone
CID 79549123
methyl 1-(3-methylbenzoyl)piperidine-2-carboxylate
CID 51076028
1-acetyl-N-[[3-(aminomethyl)phenyl]methyl]-3-(3-methylbenzoyl)imidazolidine-2-carboxamide
CID 23797254

Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-1-(cyclohexanecarbonyl)-3-(3-methylbenzoyl)-1,3-diazinane-2-carboxamide?
The IUPAC name of N-(2-aminoethyl)-1-(cyclohexanecarbonyl)-3-(3-methylbenzoyl)-1,3-diazinane-2-carboxamide (CID 23958826) is N-(2-aminoethyl)-1-(cyclohexanecarbonyl)-3-(3-methylbenzoyl)-1,3-diazinane-2-carboxamide.
What is the SMILES notation for N-(2-aminoethyl)-1-(cyclohexanecarbonyl)-3-(3-methylbenzoyl)-1,3-diazinane-2-carboxamide?
The canonical SMILES for N-(2-aminoethyl)-1-(cyclohexanecarbonyl)-3-(3-methylbenzoyl)-1,3-diazinane-2-carboxamide is Cc1cccc(C(=O)N2CCCN(C(=O)C3CCCCC3)C2C(=O)NCCN)c1.
What is the InChIKey of N-(2-aminoethyl)-1-(cyclohexanecarbonyl)-3-(3-methylbenzoyl)-1,3-diazinane-2-carboxamide?
The InChIKey is DBHIGSMQUIHURS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O3/c1-16-7-5-10-18(15-16)22(29)26-14-6-13-25(20(26)19(27)24-12-11-23)21(28)17-8-3-2-4-9-17/h5,7,10,15,17,20H,2-4,6,8-9,11-14,23H2,1H3,(H,24,27).
What are the key properties of N-(2-aminoethyl)-1-(cyclohexanecarbonyl)-3-(3-methylbenzoyl)-1,3-diazinane-2-carboxamide?
N-(2-aminoethyl)-1-(cyclohexanecarbonyl)-3-(3-methylbenzoyl)-1,3-diazinane-2-carboxamide has a molecular weight of 400.52 g/mol, XLogP of 1.65, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-1-(cyclohexanecarbonyl)-3-(3-methylbenzoyl)-1,3-diazinane-2-carboxamide is sourced from PubChem (CID 23958826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).