4-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]-2-methylbenzoic acid

C14H17N3O3 — CID 63228672

IUPAC4-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]-2-methylbenzoic acid
SMILESCc1cc(NC(=O)N(C)C(C)CC#N)ccc1C(=O)O
InChIInChI=1S/C14H17N3O3/c1-9-8-11(4-5-12(9)13(18)19)16-14(20)17(3)10(2)6-7-15/h4-5,8,10H,6H2,1-3H3,(H,16,20)(H,18,19)
InChIKeyGMZSLEJDOMHGBC-UHFFFAOYSA-N
MW275.31 g/mol
LogP2.46
Rot. Bonds4

About 4-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]-2-methylbenzoic acid

4-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]-2-methylbenzoic acid (PubChem CID 63228672) has the molecular formula C14H17N3O3 and a molecular weight of 275.31 g/mol. Its IUPAC name is 4-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]-2-methylbenzoic acid.

Molecular Properties

Compound Name4-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]-2-methylbenzoic acid
PubChem CID63228672
Molecular FormulaC14H17N3O3
Molecular Weight275.31 g/mol
Exact Mass275.13
IUPAC Name4-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]-2-methylbenzoic acid
SMILESCc1cc(NC(=O)N(C)C(C)CC#N)ccc1C(=O)O
InChIInChI=1S/C14H17N3O3/c1-9-8-11(4-5-12(9)13(18)19)16-14(20)17(3)10(2)6-7-15/h4-5,8,10H,6H2,1-3H3,(H,16,20)(H,18,19)
InChIKeyGMZSLEJDOMHGBC-UHFFFAOYSA-N
XLogP2.46
TPSA93.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]benzoic acid
CID 63228357
1-(1-cyanopropan-2-yl)-1-methyl-3-phenylurea
CID 63225008
4-bromo-2-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]benzoic acid
CID 63228803
1-[(2R)-1-cyanopropan-2-yl]-3-(4-iodophenyl)-1-methylurea
CID 97048245
2-[3-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]phenyl]acetic acid
CID 65349900
1-(1-cyanopropan-2-yl)-1-methyl-3-[4-(trifluoromethyl)phenyl]urea
CID 63224865
1-(1-cyanopropan-2-yl)-1-methyl-3-(4-nitrophenyl)urea
CID 55174543
5-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]-2,4-difluorobenzoic acid
CID 63228759
2-hydroxy-4-[[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]benzoic acid
CID 113426173
1-(1-cyanopropan-2-yl)-1-methyl-3-(4-phenylmethoxyphenyl)urea
CID 71857269
2-bromo-5-[[butan-2-yl(methyl)carbamoyl]amino]benzoic acid
CID 113281206
5-[[butan-2-yl(methyl)carbamoyl]amino]-2-fluorobenzoic acid
CID 61196807

Frequently Asked Questions

What is the IUPAC name of 4-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]-2-methylbenzoic acid?
The IUPAC name of 4-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]-2-methylbenzoic acid (CID 63228672) is 4-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]-2-methylbenzoic acid.
What is the SMILES notation for 4-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]-2-methylbenzoic acid?
The canonical SMILES for 4-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]-2-methylbenzoic acid is Cc1cc(NC(=O)N(C)C(C)CC#N)ccc1C(=O)O.
What is the InChIKey of 4-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]-2-methylbenzoic acid?
The InChIKey is GMZSLEJDOMHGBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3/c1-9-8-11(4-5-12(9)13(18)19)16-14(20)17(3)10(2)6-7-15/h4-5,8,10H,6H2,1-3H3,(H,16,20)(H,18,19).
What are the key properties of 4-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]-2-methylbenzoic acid?
4-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]-2-methylbenzoic acid has a molecular weight of 275.31 g/mol, XLogP of 2.46, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]-2-methylbenzoic acid is sourced from PubChem (CID 63228672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).