1-[[2-[(3,4-dimethylbenzoyl)amino]acetyl]-methylamino]cyclohexane-1-carboxylic acid

C19H26N2O4 — CID 120539701

IUPAC1-[[2-[(3,4-dimethylbenzoyl)amino]acetyl]-methylamino]cyclohexane-1-carboxylic acid
SMILESCc1ccc(C(=O)NCC(=O)N(C)C2(C(=O)O)CCCCC2)cc1C
InChIInChI=1S/C19H26N2O4/c1-13-7-8-15(11-14(13)2)17(23)20-12-16(22)21(3)19(18(24)25)9-5-4-6-10-19/h7-8,11H,4-6,9-10,12H2,1-3H3,(H,20,23)(H,24,25)
InChIKeyJQFHXSCGEOMOEF-UHFFFAOYSA-N
MW346.43 g/mol
LogP2.28
Rot. Bonds5

About 1-[[2-[(3,4-dimethylbenzoyl)amino]acetyl]-methylamino]cyclohexane-1-carboxylic acid

1-[[2-[(3,4-dimethylbenzoyl)amino]acetyl]-methylamino]cyclohexane-1-carboxylic acid (PubChem CID 120539701) has the molecular formula C19H26N2O4 and a molecular weight of 346.43 g/mol. Its IUPAC name is 1-[[2-[(3,4-dimethylbenzoyl)amino]acetyl]-methylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[2-[(3,4-dimethylbenzoyl)amino]acetyl]-methylamino]cyclohexane-1-carboxylic acid
PubChem CID120539701
Molecular FormulaC19H26N2O4
Molecular Weight346.43 g/mol
Exact Mass346.19
IUPAC Name1-[[2-[(3,4-dimethylbenzoyl)amino]acetyl]-methylamino]cyclohexane-1-carboxylic acid
SMILESCc1ccc(C(=O)NCC(=O)N(C)C2(C(=O)O)CCCCC2)cc1C
InChIInChI=1S/C19H26N2O4/c1-13-7-8-15(11-14(13)2)17(23)20-12-16(22)21(3)19(18(24)25)9-5-4-6-10-19/h7-8,11H,4-6,9-10,12H2,1-3H3,(H,20,23)(H,24,25)
InChIKeyJQFHXSCGEOMOEF-UHFFFAOYSA-N
XLogP2.28
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3-fluoro-4-methylbenzoyl)-methylamino]cyclohexane-1-carboxylic acid
CID 120539250
1-[[2-(2,2-dimethylpropanoylamino)acetyl]-methylamino]cyclohexane-1-carboxylic acid
CID 120540216
N-[2-(dipropylamino)-2-oxoethyl]-3,4-dimethylbenzamide
CID 112995736
N-[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl]-3,4-dimethylbenzamide
CID 51238277
4-bromo-N-[2-(dimethylamino)-2-oxoethyl]-3-methylbenzamide
CID 112705694
1-[(4-iodobenzoyl)-methylamino]cyclohexane-1-carboxylic acid
CID 120539598
1-[[2-(cyclohexylcarbamoylamino)acetyl]-methylamino]cyclohexane-1-carboxylic acid
CID 120539809
N-[2-[benzyl-[2-(dimethylamino)ethyl]amino]-2-oxoethyl]-3,4-dimethylbenzamide
CID 78822106
1-[[3-(furan-2-carbonylamino)-4-methylbenzoyl]-methylamino]cyclohexane-1-carboxylic acid
CID 120539605
1-[methyl-[3-(thiophene-2-carbonylamino)propanoyl]amino]cyclohexane-1-carboxylic acid
CID 120539260
3,4-dimethyl-N-[2-[methyl(3-phenoxypropyl)amino]-2-oxoethyl]benzamide
CID 38580004
N-[2-[benzyl(butan-2-yl)amino]-2-oxoethyl]-3,4-dimethylbenzamide
CID 112795398

Frequently Asked Questions

What is the IUPAC name of 1-[[2-[(3,4-dimethylbenzoyl)amino]acetyl]-methylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[[2-[(3,4-dimethylbenzoyl)amino]acetyl]-methylamino]cyclohexane-1-carboxylic acid (CID 120539701) is 1-[[2-[(3,4-dimethylbenzoyl)amino]acetyl]-methylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[[2-[(3,4-dimethylbenzoyl)amino]acetyl]-methylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[[2-[(3,4-dimethylbenzoyl)amino]acetyl]-methylamino]cyclohexane-1-carboxylic acid is Cc1ccc(C(=O)NCC(=O)N(C)C2(C(=O)O)CCCCC2)cc1C.
What is the InChIKey of 1-[[2-[(3,4-dimethylbenzoyl)amino]acetyl]-methylamino]cyclohexane-1-carboxylic acid?
The InChIKey is JQFHXSCGEOMOEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O4/c1-13-7-8-15(11-14(13)2)17(23)20-12-16(22)21(3)19(18(24)25)9-5-4-6-10-19/h7-8,11H,4-6,9-10,12H2,1-3H3,(H,20,23)(H,24,25).
What are the key properties of 1-[[2-[(3,4-dimethylbenzoyl)amino]acetyl]-methylamino]cyclohexane-1-carboxylic acid?
1-[[2-[(3,4-dimethylbenzoyl)amino]acetyl]-methylamino]cyclohexane-1-carboxylic acid has a molecular weight of 346.43 g/mol, XLogP of 2.28, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[(3,4-dimethylbenzoyl)amino]acetyl]-methylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 120539701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).