N-(2-aminoethyl)-2-[(5-methyl-2-propan-2-ylcyclohexanecarbonyl)amino]-5-methylsulfanylbenzamide

C21H33N3O2S — CID 74931650

IUPACN-(2-aminoethyl)-2-[(5-methyl-2-propan-2-ylcyclohexanecarbonyl)amino]-5-methylsulfanylbenzamide
SMILESCSc1ccc(NC(=O)C2CC(C)CCC2C(C)C)c(C(=O)NCCN)c1
InChIInChI=1S/C21H33N3O2S/c1-13(2)16-7-5-14(3)11-17(16)21(26)24-19-8-6-15(27-4)12-18(19)20(25)23-10-9-22/h6,8,12-14,16-17H,5,7,9-11,22H2,1-4H3,(H,23,25)(H,24,26)
InChIKeyLFGWBKCOCGYLIN-UHFFFAOYSA-N
MW391.58 g/mol
LogP3.74
Rot. Bonds7

About N-(2-aminoethyl)-2-[(5-methyl-2-propan-2-ylcyclohexanecarbonyl)amino]-5-methylsulfanylbenzamide

N-(2-aminoethyl)-2-[(5-methyl-2-propan-2-ylcyclohexanecarbonyl)amino]-5-methylsulfanylbenzamide (PubChem CID 74931650) has the molecular formula C21H33N3O2S and a molecular weight of 391.58 g/mol. Its IUPAC name is N-(2-aminoethyl)-2-[(5-methyl-2-propan-2-ylcyclohexanecarbonyl)amino]-5-methylsulfanylbenzamide.

Molecular Properties

Compound NameN-(2-aminoethyl)-2-[(5-methyl-2-propan-2-ylcyclohexanecarbonyl)amino]-5-methylsulfanylbenzamide
PubChem CID74931650
Molecular FormulaC21H33N3O2S
Molecular Weight391.58 g/mol
Exact Mass391.23
IUPAC NameN-(2-aminoethyl)-2-[(5-methyl-2-propan-2-ylcyclohexanecarbonyl)amino]-5-methylsulfanylbenzamide
SMILESCSc1ccc(NC(=O)C2CC(C)CCC2C(C)C)c(C(=O)NCCN)c1
InChIInChI=1S/C21H33N3O2S/c1-13(2)16-7-5-14(3)11-17(16)21(26)24-19-8-6-15(27-4)12-18(19)20(25)23-10-9-22/h6,8,12-14,16-17H,5,7,9-11,22H2,1-4H3,(H,23,25)(H,24,26)
InChIKeyLFGWBKCOCGYLIN-UHFFFAOYSA-N
XLogP3.74
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.58
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-[2-(2-aminoethylamino)-4-methylsulfanylphenyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 163664010
methyl 2-[(5-methyl-2-propan-2-ylcyclohexanecarbonyl)amino]benzoate
CID 69229253
N-(2-aminoethyl)-2-chloro-5-methylsulfanylbenzamide
CID 61379070
(1R,2S,5R)-N-(2-chloro-4-cyanophenyl)-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 67477166
N-(6-aminohexyl)-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide;hydrochloride
CID 140775988
N-(2-aminoethyl)-2-[(2-methylcyclopentanecarbonyl)amino]benzamide
CID 107181192
(1R,2S,5R)-N-[(2,3-difluorophenyl)methyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 59992353
N-[2-[(2-aminoacetyl)amino]ethyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 140775965
(1R,2S,5R)-N-[2-(3-hydroxyphenyl)ethyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 59992196
5-methyl-N-(2-phenylethyl)-2-propan-2-ylcyclohexane-1-carboxamide
CID 68625601
(1R,2S,5R)-N-ethyl-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 7168187
trans-(1R,2S)-N-ethyl-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 89464561

Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-2-[(5-methyl-2-propan-2-ylcyclohexanecarbonyl)amino]-5-methylsulfanylbenzamide?
The IUPAC name of N-(2-aminoethyl)-2-[(5-methyl-2-propan-2-ylcyclohexanecarbonyl)amino]-5-methylsulfanylbenzamide (CID 74931650) is N-(2-aminoethyl)-2-[(5-methyl-2-propan-2-ylcyclohexanecarbonyl)amino]-5-methylsulfanylbenzamide.
What is the SMILES notation for N-(2-aminoethyl)-2-[(5-methyl-2-propan-2-ylcyclohexanecarbonyl)amino]-5-methylsulfanylbenzamide?
The canonical SMILES for N-(2-aminoethyl)-2-[(5-methyl-2-propan-2-ylcyclohexanecarbonyl)amino]-5-methylsulfanylbenzamide is CSc1ccc(NC(=O)C2CC(C)CCC2C(C)C)c(C(=O)NCCN)c1.
What is the InChIKey of N-(2-aminoethyl)-2-[(5-methyl-2-propan-2-ylcyclohexanecarbonyl)amino]-5-methylsulfanylbenzamide?
The InChIKey is LFGWBKCOCGYLIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O2S/c1-13(2)16-7-5-14(3)11-17(16)21(26)24-19-8-6-15(27-4)12-18(19)20(25)23-10-9-22/h6,8,12-14,16-17H,5,7,9-11,22H2,1-4H3,(H,23,25)(H,24,26).
What are the key properties of N-(2-aminoethyl)-2-[(5-methyl-2-propan-2-ylcyclohexanecarbonyl)amino]-5-methylsulfanylbenzamide?
N-(2-aminoethyl)-2-[(5-methyl-2-propan-2-ylcyclohexanecarbonyl)amino]-5-methylsulfanylbenzamide has a molecular weight of 391.58 g/mol, XLogP of 3.74, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-2-[(5-methyl-2-propan-2-ylcyclohexanecarbonyl)amino]-5-methylsulfanylbenzamide is sourced from PubChem (CID 74931650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).