4-(cyclobutylmethylcarbamoylamino)-3-methylbenzoic acid

C14H18N2O3 — CID 61198174

IUPAC4-(cyclobutylmethylcarbamoylamino)-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1NC(=O)NCC1CCC1
InChIInChI=1S/C14H18N2O3/c1-9-7-11(13(17)18)5-6-12(9)16-14(19)15-8-10-3-2-4-10/h5-7,10H,2-4,8H2,1H3,(H,17,18)(H2,15,16,19)
InChIKeyRXHWTLXQGQJAPJ-UHFFFAOYSA-N
MW262.31 g/mol
LogP2.61
Rot. Bonds4

About 4-(cyclobutylmethylcarbamoylamino)-3-methylbenzoic acid

4-(cyclobutylmethylcarbamoylamino)-3-methylbenzoic acid (PubChem CID 61198174) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is 4-(cyclobutylmethylcarbamoylamino)-3-methylbenzoic acid.

Molecular Properties

Compound Name4-(cyclobutylmethylcarbamoylamino)-3-methylbenzoic acid
PubChem CID61198174
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC Name4-(cyclobutylmethylcarbamoylamino)-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1NC(=O)NCC1CCC1
InChIInChI=1S/C14H18N2O3/c1-9-7-11(13(17)18)5-6-12(9)16-14(19)15-8-10-3-2-4-10/h5-7,10H,2-4,8H2,1H3,(H,17,18)(H2,15,16,19)
InChIKeyRXHWTLXQGQJAPJ-UHFFFAOYSA-N
XLogP2.61
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

3-methyl-4-[(1-methylpyrrolidin-2-yl)methylcarbamoylamino]benzoic acid
CID 106021097
4-bromo-3-(cyclopentylmethylcarbamoylamino)benzoic acid
CID 107813963
4-bromo-3-(cyclohexylmethylcarbamoylamino)benzoic acid
CID 107813964
4-(1,4-dioxan-2-ylmethylcarbamoylamino)-3-methylbenzoic acid
CID 61209023
3-methyl-4-(propylcarbamoylamino)benzoic acid
CID 28785867
3-methyl-4-(2-pyrrolidin-1-ylethylcarbamoylamino)benzoic acid
CID 62635338
4-methyl-3-[(2-methylcyclopentyl)methylcarbamoylamino]benzoic acid
CID 107419951
4-[(2-methoxy-2-methylpropyl)carbamoylamino]-3-methylbenzoic acid
CID 104763986
4-[(3-hydroxycyclohexyl)methylamino]-3-methylbenzoic acid
CID 114148427
4-(3-ethylpentan-3-ylcarbamoylamino)-3-methylbenzoic acid
CID 65042895
4-[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]-3-methylbenzoic acid
CID 61198570
4-(but-3-enylcarbamoylamino)-3-methylbenzoic acid
CID 113465862

Frequently Asked Questions

What is the IUPAC name of 4-(cyclobutylmethylcarbamoylamino)-3-methylbenzoic acid?
The IUPAC name of 4-(cyclobutylmethylcarbamoylamino)-3-methylbenzoic acid (CID 61198174) is 4-(cyclobutylmethylcarbamoylamino)-3-methylbenzoic acid.
What is the SMILES notation for 4-(cyclobutylmethylcarbamoylamino)-3-methylbenzoic acid?
The canonical SMILES for 4-(cyclobutylmethylcarbamoylamino)-3-methylbenzoic acid is Cc1cc(C(=O)O)ccc1NC(=O)NCC1CCC1.
What is the InChIKey of 4-(cyclobutylmethylcarbamoylamino)-3-methylbenzoic acid?
The InChIKey is RXHWTLXQGQJAPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3/c1-9-7-11(13(17)18)5-6-12(9)16-14(19)15-8-10-3-2-4-10/h5-7,10H,2-4,8H2,1H3,(H,17,18)(H2,15,16,19).
What are the key properties of 4-(cyclobutylmethylcarbamoylamino)-3-methylbenzoic acid?
4-(cyclobutylmethylcarbamoylamino)-3-methylbenzoic acid has a molecular weight of 262.31 g/mol, XLogP of 2.61, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclobutylmethylcarbamoylamino)-3-methylbenzoic acid is sourced from PubChem (CID 61198174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).