4-[5-(dimethylcarbamoylamino)-2-methylanilino]cyclohexane-1-carboxylic acid

C17H25N3O3 — CID 122033861

IUPAC4-[5-(dimethylcarbamoylamino)-2-methylanilino]cyclohexane-1-carboxylic acid
SMILESCc1ccc(NC(=O)N(C)C)cc1NC1CCC(C(=O)O)CC1
InChIInChI=1S/C17H25N3O3/c1-11-4-7-14(19-17(23)20(2)3)10-15(11)18-13-8-5-12(6-9-13)16(21)22/h4,7,10,12-13,18H,5-6,8-9H2,1-3H3,(H,19,23)(H,21,22)
InChIKeyJFWJSDKLJGVYDP-UHFFFAOYSA-N
MW319.41 g/mol
LogP3.14
Rot. Bonds4

About 4-[5-(dimethylcarbamoylamino)-2-methylanilino]cyclohexane-1-carboxylic acid

4-[5-(dimethylcarbamoylamino)-2-methylanilino]cyclohexane-1-carboxylic acid (PubChem CID 122033861) has the molecular formula C17H25N3O3 and a molecular weight of 319.41 g/mol. Its IUPAC name is 4-[5-(dimethylcarbamoylamino)-2-methylanilino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[5-(dimethylcarbamoylamino)-2-methylanilino]cyclohexane-1-carboxylic acid
PubChem CID122033861
Molecular FormulaC17H25N3O3
Molecular Weight319.41 g/mol
Exact Mass319.19
IUPAC Name4-[5-(dimethylcarbamoylamino)-2-methylanilino]cyclohexane-1-carboxylic acid
SMILESCc1ccc(NC(=O)N(C)C)cc1NC1CCC(C(=O)O)CC1
InChIInChI=1S/C17H25N3O3/c1-11-4-7-14(19-17(23)20(2)3)10-15(11)18-13-8-5-12(6-9-13)16(21)22/h4,7,10,12-13,18H,5-6,8-9H2,1-3H3,(H,19,23)(H,21,22)
InChIKeyJFWJSDKLJGVYDP-UHFFFAOYSA-N
XLogP3.14
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-[5-(2,2-dimethylpropanoylamino)-2-methylanilino]cyclohexane-1-carboxylic acid
CID 122029833
1-cyclopropyl-3-[3-[[cyclopropyl(methyl)carbamoyl]amino]-4-methylphenyl]-1-methylurea
CID 47053336
N-[4-methyl-3-[(1-oxothian-4-yl)amino]phenyl]acetamide
CID 54981288
N-[4-methyl-3-(piperidin-4-ylamino)phenyl]propanamide
CID 61016600
4-[[3-(2,2-dimethylpropanoylamino)-4-methylphenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 120673576
4-[2-methyl-5-(4-methyl-1,3-oxazol-2-yl)anilino]cyclohexane-1-carboxylic acid
CID 122029926
4-[2-methyl-5-(thiomorpholine-4-carbonyl)anilino]cyclohexane-1-carboxylic acid
CID 122029766
4-[2-methyl-5-(2-methylpyrazol-3-yl)anilino]cyclohexane-1-carboxylic acid
CID 122033887
4-[2-methyl-5-(thiomorpholin-4-ylmethyl)anilino]cyclohexane-1-carboxylic acid
CID 122029750
4-[(3-fluoro-4-methylphenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 63782954
N-[3-[(3-aminocyclobutyl)amino]-4-methylphenyl]acetamide
CID 80561000
N-[3-[(3-methoxycyclobutyl)amino]-4-methylphenyl]propanamide
CID 104870299

Frequently Asked Questions

What is the IUPAC name of 4-[5-(dimethylcarbamoylamino)-2-methylanilino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[5-(dimethylcarbamoylamino)-2-methylanilino]cyclohexane-1-carboxylic acid (CID 122033861) is 4-[5-(dimethylcarbamoylamino)-2-methylanilino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[5-(dimethylcarbamoylamino)-2-methylanilino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[5-(dimethylcarbamoylamino)-2-methylanilino]cyclohexane-1-carboxylic acid is Cc1ccc(NC(=O)N(C)C)cc1NC1CCC(C(=O)O)CC1.
What is the InChIKey of 4-[5-(dimethylcarbamoylamino)-2-methylanilino]cyclohexane-1-carboxylic acid?
The InChIKey is JFWJSDKLJGVYDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O3/c1-11-4-7-14(19-17(23)20(2)3)10-15(11)18-13-8-5-12(6-9-13)16(21)22/h4,7,10,12-13,18H,5-6,8-9H2,1-3H3,(H,19,23)(H,21,22).
What are the key properties of 4-[5-(dimethylcarbamoylamino)-2-methylanilino]cyclohexane-1-carboxylic acid?
4-[5-(dimethylcarbamoylamino)-2-methylanilino]cyclohexane-1-carboxylic acid has a molecular weight of 319.41 g/mol, XLogP of 3.14, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(dimethylcarbamoylamino)-2-methylanilino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 122033861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).