3-[3-(methylamino)propylcarbamoylamino]benzoic acid

C12H17N3O3 — CID 61404161

IUPAC3-[3-(methylamino)propylcarbamoylamino]benzoic acid
SMILESCNCCCNC(=O)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C12H17N3O3/c1-13-6-3-7-14-12(18)15-10-5-2-4-9(8-10)11(16)17/h2,4-5,8,13H,3,6-7H2,1H3,(H,16,17)(H2,14,15,18)
InChIKeySNIYVDZDUUVFRA-UHFFFAOYSA-N
MW251.29 g/mol
LogP1.12
Rot. Bonds6

About 3-[3-(methylamino)propylcarbamoylamino]benzoic acid

3-[3-(methylamino)propylcarbamoylamino]benzoic acid (PubChem CID 61404161) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is 3-[3-(methylamino)propylcarbamoylamino]benzoic acid.

Molecular Properties

Compound Name3-[3-(methylamino)propylcarbamoylamino]benzoic acid
PubChem CID61404161
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Name3-[3-(methylamino)propylcarbamoylamino]benzoic acid
SMILESCNCCCNC(=O)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C12H17N3O3/c1-13-6-3-7-14-12(18)15-10-5-2-4-9(8-10)11(16)17/h2,4-5,8,13H,3,6-7H2,1H3,(H,16,17)(H2,14,15,18)
InChIKeySNIYVDZDUUVFRA-UHFFFAOYSA-N
XLogP1.12
TPSA90.46 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 51.12
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-(5,5,5-trifluoropentylcarbamoylamino)benzoic acid
CID 115521483
3-[2-(methanesulfonamido)ethylcarbamoylamino]benzoic acid
CID 61192316
3-[[3-(4-methylphenyl)-3-oxopropyl]carbamoylamino]benzoic acid
CID 108874416
3-[2-(2-methylprop-2-enoxy)ethylcarbamoylamino]benzoic acid
CID 114469487
3-(pentylcarbamoylamino)benzamide
CID 47033052
1-(3-acetylphenyl)-3-(5-hydroxypentyl)urea
CID 107302725
3-[2-(3-bromophenyl)ethylcarbamoylamino]benzoic acid
CID 108901553
3-(2,3,3-trimethylbutylcarbamoylamino)benzoic acid
CID 83144469
5-[(3-methoxycarbonylphenyl)carbamoylamino]pentanoic acid
CID 58757430
3-[(5-methylfuran-2-yl)methylcarbamoylamino]benzoic acid
CID 62523742
4-[[3-(methylaminomethyl)phenyl]carbamoylamino]butanoic acid
CID 61407882
3-[[3-(dimethylamino)-2,2-dimethylpropyl]carbamoylamino]benzoic acid
CID 61192307

Frequently Asked Questions

What is the IUPAC name of 3-[3-(methylamino)propylcarbamoylamino]benzoic acid?
The IUPAC name of 3-[3-(methylamino)propylcarbamoylamino]benzoic acid (CID 61404161) is 3-[3-(methylamino)propylcarbamoylamino]benzoic acid.
What is the SMILES notation for 3-[3-(methylamino)propylcarbamoylamino]benzoic acid?
The canonical SMILES for 3-[3-(methylamino)propylcarbamoylamino]benzoic acid is CNCCCNC(=O)Nc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[3-(methylamino)propylcarbamoylamino]benzoic acid?
The InChIKey is SNIYVDZDUUVFRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-13-6-3-7-14-12(18)15-10-5-2-4-9(8-10)11(16)17/h2,4-5,8,13H,3,6-7H2,1H3,(H,16,17)(H2,14,15,18).
What are the key properties of 3-[3-(methylamino)propylcarbamoylamino]benzoic acid?
3-[3-(methylamino)propylcarbamoylamino]benzoic acid has a molecular weight of 251.29 g/mol, XLogP of 1.12, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(methylamino)propylcarbamoylamino]benzoic acid is sourced from PubChem (CID 61404161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).