4-[(3-aminopropylcarbamoylamino)methyl]benzoic acid

C12H17N3O3 — CID 62273657

IUPAC4-[(3-aminopropylcarbamoylamino)methyl]benzoic acid
SMILESNCCCNC(=O)NCc1ccc(C(=O)O)cc1
InChIInChI=1S/C12H17N3O3/c13-6-1-7-14-12(18)15-8-9-2-4-10(5-3-9)11(16)17/h2-5H,1,6-8,13H2,(H,16,17)(H2,14,15,18)
InChIKeyYGHHKWMIJJGALO-UHFFFAOYSA-N
MW251.29 g/mol
LogP0.53
Rot. Bonds6

About 4-[(3-aminopropylcarbamoylamino)methyl]benzoic acid

4-[(3-aminopropylcarbamoylamino)methyl]benzoic acid (PubChem CID 62273657) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is 4-[(3-aminopropylcarbamoylamino)methyl]benzoic acid.

Molecular Properties

Compound Name4-[(3-aminopropylcarbamoylamino)methyl]benzoic acid
PubChem CID62273657
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Name4-[(3-aminopropylcarbamoylamino)methyl]benzoic acid
SMILESNCCCNC(=O)NCc1ccc(C(=O)O)cc1
InChIInChI=1S/C12H17N3O3/c13-6-1-7-14-12(18)15-8-9-2-4-10(5-3-9)11(16)17/h2-5H,1,6-8,13H2,(H,16,17)(H2,14,15,18)
InChIKeyYGHHKWMIJJGALO-UHFFFAOYSA-N
XLogP0.53
TPSA104.45 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 ≤ 50.53
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-[(benzylcarbamoylamino)methyl]benzoic acid
CID 61180965
4-[(3-methylbutylcarbamoylamino)methyl]benzoic acid
CID 61184226
4-[[3-(cyclobutanecarbonylamino)propylcarbamoylamino]methyl]benzoic acid
CID 122020332
4-[[(2-aminoacetyl)amino]methyl]benzoic acid
CID 25270511
4-[[2-(diethylamino)ethylcarbamoylamino]methyl]benzoic acid
CID 61186344
1-benzyl-3-(3-hydroxypropyl)urea
CID 11298735
4-(hydroxymethyl)-N-[[4-[(3-hydroxypropylcarbamoylamino)methyl]phenyl]methyl]benzamide
CID 102124965
1-(3-aminopropyl)-3-[(3-hydroxyphenyl)methyl]urea
CID 117235452
N-[[4-(3-aminopropylcarbamoyl)phenyl]methyl]-4-methylbenzamide
CID 82097442
1-(2-aminoethyl)-3-[(4-bromophenyl)methyl]urea
CID 117235648
4-[[3-(3-methyl-2-pyridinyl)propylcarbamoylamino]methyl]benzoic acid
CID 122016401
4-[[[2-(methylamino)-2-oxoethyl]carbamoylamino]methyl]benzoic acid
CID 61198185

Frequently Asked Questions

What is the IUPAC name of 4-[(3-aminopropylcarbamoylamino)methyl]benzoic acid?
The IUPAC name of 4-[(3-aminopropylcarbamoylamino)methyl]benzoic acid (CID 62273657) is 4-[(3-aminopropylcarbamoylamino)methyl]benzoic acid.
What is the SMILES notation for 4-[(3-aminopropylcarbamoylamino)methyl]benzoic acid?
The canonical SMILES for 4-[(3-aminopropylcarbamoylamino)methyl]benzoic acid is NCCCNC(=O)NCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(3-aminopropylcarbamoylamino)methyl]benzoic acid?
The InChIKey is YGHHKWMIJJGALO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3/c13-6-1-7-14-12(18)15-8-9-2-4-10(5-3-9)11(16)17/h2-5H,1,6-8,13H2,(H,16,17)(H2,14,15,18).
What are the key properties of 4-[(3-aminopropylcarbamoylamino)methyl]benzoic acid?
4-[(3-aminopropylcarbamoylamino)methyl]benzoic acid has a molecular weight of 251.29 g/mol, XLogP of 0.53, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-aminopropylcarbamoylamino)methyl]benzoic acid is sourced from PubChem (CID 62273657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).