1-chloro-3-methyl-2-propan-2-ylbenzene;N-cyclopropyl-4-methyl-3-propan-2-ylbenzamide;N,4-dimethyl-3-propan-2-ylbenzamide

C36H49ClN2O2 — CID 158866268

IUPAC1-chloro-3-methyl-2-propan-2-ylbenzene;N-cyclopropyl-4-methyl-3-propan-2-ylbenzamide;N,4-dimethyl-3-propan-2-ylbenzamide
SMILESCNC(=O)c1ccc(C)c(C(C)C)c1.Cc1ccc(C(=O)NC2CC2)cc1C(C)C.Cc1cccc(Cl)c1C(C)C
InChIInChI=1S/C14H19NO.C12H17NO.C10H13Cl/c1-9(2)13-8-11(5-4-10(13)3)14(16)15-12-6-7-12;1-8(2)11-7-10(12(14)13-4)6-5-9(11)3;1-7(2)10-8(3)5-4-6-9(10)11/h4-5,8-9,12H,6-7H2,1-3H3,(H,15,16);5-8H,1-4H3,(H,13,14);4-7H,1-3H3
InChIKeyJBGPYBHSLFZZAY-UHFFFAOYSA-N
MW577.25 g/mol
LogP9.26
Rot. Bonds6

About 1-chloro-3-methyl-2-propan-2-ylbenzene;N-cyclopropyl-4-methyl-3-propan-2-ylbenzamide;N,4-dimethyl-3-propan-2-ylbenzamide

1-chloro-3-methyl-2-propan-2-ylbenzene;N-cyclopropyl-4-methyl-3-propan-2-ylbenzamide;N,4-dimethyl-3-propan-2-ylbenzamide (PubChem CID 158866268) has the molecular formula C36H49ClN2O2 and a molecular weight of 577.25 g/mol. Its IUPAC name is 1-chloro-3-methyl-2-propan-2-ylbenzene;N-cyclopropyl-4-methyl-3-propan-2-ylbenzamide;N,4-dimethyl-3-propan-2-ylbenzamide.

Molecular Properties

Compound Name1-chloro-3-methyl-2-propan-2-ylbenzene;N-cyclopropyl-4-methyl-3-propan-2-ylbenzamide;N,4-dimethyl-3-propan-2-ylbenzamide
PubChem CID158866268
Molecular FormulaC36H49ClN2O2
Molecular Weight577.25 g/mol
Exact Mass576.35
IUPAC Name1-chloro-3-methyl-2-propan-2-ylbenzene;N-cyclopropyl-4-methyl-3-propan-2-ylbenzamide;N,4-dimethyl-3-propan-2-ylbenzamide
SMILESCNC(=O)c1ccc(C)c(C(C)C)c1.Cc1ccc(C(=O)NC2CC2)cc1C(C)C.Cc1cccc(Cl)c1C(C)C
InChIInChI=1S/C14H19NO.C12H17NO.C10H13Cl/c1-9(2)13-8-11(5-4-10(13)3)14(16)15-12-6-7-12;1-8(2)11-7-10(12(14)13-4)6-5-9(11)3;1-7(2)10-8(3)5-4-6-9(10)11/h4-5,8-9,12H,6-7H2,1-3H3,(H,15,16);5-8H,1-4H3,(H,13,14);4-7H,1-3H3
InChIKeyJBGPYBHSLFZZAY-UHFFFAOYSA-N
XLogP9.26
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.25
LogP ≤ 59.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(3-chloro-4-methylbenzoyl)amino]cyclohexane-1-carboxylic acid
CID 63194787
N-cyclobutyl-3-methyl-4-propan-2-ylbenzamide;molecular hydrogen
CID 159338969
4-propan-2-yl-N-[4-[(4-propan-2-ylbenzoyl)amino]cyclohexyl]benzamide
CID 1001424
4-chloro-N-methyl-3-[1-(2-methylphenyl)ethylamino]benzamide
CID 43721017
5-N-cyclopropyl-3-N-methyl-1-[(1S)-1-(2-methylphenyl)ethyl]-2-oxopyridine-3,5-dicarboxamide
CID 139538107
3-N-cyclopropyl-1-N-(2,6-dichlorophenyl)benzene-1,3-dicarboxamide
CID 109050846
4-chloro-3-(cyclopropylcarbamoylamino)-N-methylbenzamide
CID 47223819
N-cyclopropyl-4-propan-2-yl-3-(trifluoromethyl)benzamide
CID 70841150
3-bromo-4-methyl-N-[4-(methylamino)cyclohexyl]benzamide
CID 81476356
4-N-cyclopropyl-6-[(S)-hydroxy-(2-methylphenyl)methyl]-2-N-methylpyridine-2,4-dicarboxamide
CID 139295953
1-N-(5-chloro-2-methylphenyl)-3-N-cyclopropylbenzene-1,3-dicarboxamide
CID 109050783
3-[amino-(5-amino-6-chloropyrimidin-4-yl)methyl]-N-cyclopropyl-4-methylbenzamide
CID 87898486

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-methyl-2-propan-2-ylbenzene;N-cyclopropyl-4-methyl-3-propan-2-ylbenzamide;N,4-dimethyl-3-propan-2-ylbenzamide?
The IUPAC name of 1-chloro-3-methyl-2-propan-2-ylbenzene;N-cyclopropyl-4-methyl-3-propan-2-ylbenzamide;N,4-dimethyl-3-propan-2-ylbenzamide (CID 158866268) is 1-chloro-3-methyl-2-propan-2-ylbenzene;N-cyclopropyl-4-methyl-3-propan-2-ylbenzamide;N,4-dimethyl-3-propan-2-ylbenzamide.
What is the SMILES notation for 1-chloro-3-methyl-2-propan-2-ylbenzene;N-cyclopropyl-4-methyl-3-propan-2-ylbenzamide;N,4-dimethyl-3-propan-2-ylbenzamide?
The canonical SMILES for 1-chloro-3-methyl-2-propan-2-ylbenzene;N-cyclopropyl-4-methyl-3-propan-2-ylbenzamide;N,4-dimethyl-3-propan-2-ylbenzamide is CNC(=O)c1ccc(C)c(C(C)C)c1.Cc1ccc(C(=O)NC2CC2)cc1C(C)C.Cc1cccc(Cl)c1C(C)C.
What is the InChIKey of 1-chloro-3-methyl-2-propan-2-ylbenzene;N-cyclopropyl-4-methyl-3-propan-2-ylbenzamide;N,4-dimethyl-3-propan-2-ylbenzamide?
The InChIKey is JBGPYBHSLFZZAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO.C12H17NO.C10H13Cl/c1-9(2)13-8-11(5-4-10(13)3)14(16)15-12-6-7-12;1-8(2)11-7-10(12(14)13-4)6-5-9(11)3;1-7(2)10-8(3)5-4-6-9(10)11/h4-5,8-9,12H,6-7H2,1-3H3,(H,15,16);5-8H,1-4H3,(H,13,14);4-7H,1-3H3.
What are the key properties of 1-chloro-3-methyl-2-propan-2-ylbenzene;N-cyclopropyl-4-methyl-3-propan-2-ylbenzamide;N,4-dimethyl-3-propan-2-ylbenzamide?
1-chloro-3-methyl-2-propan-2-ylbenzene;N-cyclopropyl-4-methyl-3-propan-2-ylbenzamide;N,4-dimethyl-3-propan-2-ylbenzamide has a molecular weight of 577.25 g/mol, XLogP of 9.26, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-methyl-2-propan-2-ylbenzene;N-cyclopropyl-4-methyl-3-propan-2-ylbenzamide;N,4-dimethyl-3-propan-2-ylbenzamide is sourced from PubChem (CID 158866268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).