4-[[2-(carbamoylamino)ethylamino]methyl]benzoic acid

C11H15N3O3 — CID 83109931

IUPAC4-[[2-(carbamoylamino)ethylamino]methyl]benzoic acid
SMILESNC(=O)NCCNCc1ccc(C(=O)O)cc1
InChIInChI=1S/C11H15N3O3/c12-11(17)14-6-5-13-7-8-1-3-9(4-2-8)10(15)16/h1-4,13H,5-7H2,(H,15,16)(H3,12,14,17)
InChIKeyKIPQQVXRMMEJBD-UHFFFAOYSA-N
MW237.26 g/mol
LogP0.14
Rot. Bonds6

About 4-[[2-(carbamoylamino)ethylamino]methyl]benzoic acid

4-[[2-(carbamoylamino)ethylamino]methyl]benzoic acid (PubChem CID 83109931) has the molecular formula C11H15N3O3 and a molecular weight of 237.26 g/mol. Its IUPAC name is 4-[[2-(carbamoylamino)ethylamino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-(carbamoylamino)ethylamino]methyl]benzoic acid
PubChem CID83109931
Molecular FormulaC11H15N3O3
Molecular Weight237.26 g/mol
Exact Mass237.11
IUPAC Name4-[[2-(carbamoylamino)ethylamino]methyl]benzoic acid
SMILESNC(=O)NCCNCc1ccc(C(=O)O)cc1
InChIInChI=1S/C11H15N3O3/c12-11(17)14-6-5-13-7-8-1-3-9(4-2-8)10(15)16/h1-4,13H,5-7H2,(H,15,16)(H3,12,14,17)
InChIKeyKIPQQVXRMMEJBD-UHFFFAOYSA-N
XLogP0.14
TPSA104.45 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.26
LogP ≤ 50.14
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

4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]methyl]benzoic acid
CID 107241445
2-[(4-methoxyphenyl)methylamino]ethylurea
CID 83110239
2-[(4-cyanophenyl)methylamino]ethylurea
CID 83111146
2-[(3,4-dihydroxyphenyl)methylamino]ethylurea
CID 83111530
4-[[[4-(aminomethyl)phenyl]methylamino]methyl]benzoic acid
CID 168845586
4-[(2-phosphonoethylamino)methyl]benzoic acid
CID 154020772
4-[[3-(methylamino)propylamino]methyl]benzoic acid;dihydrochloride
CID 17159605
4-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]benzoic acid
CID 114187458
4-[(4-phenylbutylamino)methyl]benzoic acid
CID 90095310
4-[(2-pyrrolidin-1-ylethylamino)methyl]benzoic acid
CID 55097521
2-[(4-bromo-3-methylphenyl)methylamino]ethylurea
CID 83109757
4-[[2-(cyclopropanecarbonylamino)ethylamino]methyl]benzamide
CID 47129696

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(carbamoylamino)ethylamino]methyl]benzoic acid?
The IUPAC name of 4-[[2-(carbamoylamino)ethylamino]methyl]benzoic acid (CID 83109931) is 4-[[2-(carbamoylamino)ethylamino]methyl]benzoic acid.
What is the SMILES notation for 4-[[2-(carbamoylamino)ethylamino]methyl]benzoic acid?
The canonical SMILES for 4-[[2-(carbamoylamino)ethylamino]methyl]benzoic acid is NC(=O)NCCNCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[2-(carbamoylamino)ethylamino]methyl]benzoic acid?
The InChIKey is KIPQQVXRMMEJBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O3/c12-11(17)14-6-5-13-7-8-1-3-9(4-2-8)10(15)16/h1-4,13H,5-7H2,(H,15,16)(H3,12,14,17).
What are the key properties of 4-[[2-(carbamoylamino)ethylamino]methyl]benzoic acid?
4-[[2-(carbamoylamino)ethylamino]methyl]benzoic acid has a molecular weight of 237.26 g/mol, XLogP of 0.14, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(carbamoylamino)ethylamino]methyl]benzoic acid is sourced from PubChem (CID 83109931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).