3-(3-aminopropylcarbamoylamino)-2-methylbenzoic acid

C12H17N3O3 — CID 62947767

IUPAC3-(3-aminopropylcarbamoylamino)-2-methylbenzoic acid
SMILESCc1c(NC(=O)NCCCN)cccc1C(=O)O
InChIInChI=1S/C12H17N3O3/c1-8-9(11(16)17)4-2-5-10(8)15-12(18)14-7-3-6-13/h2,4-5H,3,6-7,13H2,1H3,(H,16,17)(H2,14,15,18)
InChIKeyMAKMWJJZOKRCMZ-UHFFFAOYSA-N
MW251.29 g/mol
LogP1.16
Rot. Bonds5

About 3-(3-aminopropylcarbamoylamino)-2-methylbenzoic acid

3-(3-aminopropylcarbamoylamino)-2-methylbenzoic acid (PubChem CID 62947767) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is 3-(3-aminopropylcarbamoylamino)-2-methylbenzoic acid.

Molecular Properties

Compound Name3-(3-aminopropylcarbamoylamino)-2-methylbenzoic acid
PubChem CID62947767
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Name3-(3-aminopropylcarbamoylamino)-2-methylbenzoic acid
SMILESCc1c(NC(=O)NCCCN)cccc1C(=O)O
InChIInChI=1S/C12H17N3O3/c1-8-9(11(16)17)4-2-5-10(8)15-12(18)14-7-3-6-13/h2,4-5H,3,6-7,13H2,1H3,(H,16,17)(H2,14,15,18)
InChIKeyMAKMWJJZOKRCMZ-UHFFFAOYSA-N
XLogP1.16
TPSA104.45 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 51.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[3-(dimethylamino)propylcarbamoylamino]-2-methylbenzoic acid
CID 62948260
3-[[(2S)-2-amino-2-carboxyethyl]carbamoylamino]-2-methylbenzoic acid
CID 53379293
3-(2,2-difluoroethylcarbamoylamino)-2-methylbenzoic acid
CID 115408111
3-(2-aminoethylcarbamoylamino)-2-hydroxybenzoic acid
CID 104833565
3-(2-bromoprop-2-enylcarbamoylamino)-2-methylbenzoic acid
CID 113465132
3-[(2-fluorophenyl)carbamoylamino]-2-methylbenzoic acid
CID 62947575
2-[(4-amino-4-oxobutyl)carbamoylamino]benzoic acid
CID 61204569
1-(3-aminopropyl)-3-(2-bromophenyl)urea
CID 117235774
1-(3-aminopropyl)-3-(2-methoxyphenyl)urea
CID 62267554
2-(dodecylcarbamoylamino)benzoic acid
CID 150660429
3-[(2-carboxyacetyl)amino]-2-methylbenzoic acid
CID 62231492
3-[[2-(carbamoylamino)-3-methylbutanoyl]amino]-2-methylbenzoic acid
CID 62947061

Frequently Asked Questions

What is the IUPAC name of 3-(3-aminopropylcarbamoylamino)-2-methylbenzoic acid?
The IUPAC name of 3-(3-aminopropylcarbamoylamino)-2-methylbenzoic acid (CID 62947767) is 3-(3-aminopropylcarbamoylamino)-2-methylbenzoic acid.
What is the SMILES notation for 3-(3-aminopropylcarbamoylamino)-2-methylbenzoic acid?
The canonical SMILES for 3-(3-aminopropylcarbamoylamino)-2-methylbenzoic acid is Cc1c(NC(=O)NCCCN)cccc1C(=O)O.
What is the InChIKey of 3-(3-aminopropylcarbamoylamino)-2-methylbenzoic acid?
The InChIKey is MAKMWJJZOKRCMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-8-9(11(16)17)4-2-5-10(8)15-12(18)14-7-3-6-13/h2,4-5H,3,6-7,13H2,1H3,(H,16,17)(H2,14,15,18).
What are the key properties of 3-(3-aminopropylcarbamoylamino)-2-methylbenzoic acid?
3-(3-aminopropylcarbamoylamino)-2-methylbenzoic acid has a molecular weight of 251.29 g/mol, XLogP of 1.16, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-aminopropylcarbamoylamino)-2-methylbenzoic acid is sourced from PubChem (CID 62947767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).