3-[4-[[(4-carbamimidoylphenyl)-methylcarbamoyl]-methylamino]phenyl]propanoic acid;hydrochloride

C19H23ClN4O3 — CID 160953313

IUPAC3-[4-[[(4-carbamimidoylphenyl)-methylcarbamoyl]-methylamino]phenyl]propanoic acid;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(N(C)C(=O)N(C)c2ccc(CCC(=O)O)cc2)cc1
InChIInChI=1S/C19H22N4O3.ClH/c1-22(15-8-3-13(4-9-15)5-12-17(24)25)19(26)23(2)16-10-6-14(7-11-16)18(20)21;/h3-4,6-11H,5,12H2,1-2H3,(H3,20,21)(H,24,25);1H
InChIKeyZZAIWMOHSVBERA-UHFFFAOYSA-N
MW390.87 g/mol
LogP3.10
Rot. Bonds6

About 3-[4-[[(4-carbamimidoylphenyl)-methylcarbamoyl]-methylamino]phenyl]propanoic acid;hydrochloride

3-[4-[[(4-carbamimidoylphenyl)-methylcarbamoyl]-methylamino]phenyl]propanoic acid;hydrochloride (PubChem CID 160953313) has the molecular formula C19H23ClN4O3 and a molecular weight of 390.87 g/mol. Its IUPAC name is 3-[4-[[(4-carbamimidoylphenyl)-methylcarbamoyl]-methylamino]phenyl]propanoic acid;hydrochloride.

Molecular Properties

Compound Name3-[4-[[(4-carbamimidoylphenyl)-methylcarbamoyl]-methylamino]phenyl]propanoic acid;hydrochloride
PubChem CID160953313
Molecular FormulaC19H23ClN4O3
Molecular Weight390.87 g/mol
Exact Mass390.15
IUPAC Name3-[4-[[(4-carbamimidoylphenyl)-methylcarbamoyl]-methylamino]phenyl]propanoic acid;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(N(C)C(=O)N(C)c2ccc(CCC(=O)O)cc2)cc1
InChIInChI=1S/C19H22N4O3.ClH/c1-22(15-8-3-13(4-9-15)5-12-17(24)25)19(26)23(2)16-10-6-14(7-11-16)18(20)21;/h3-4,6-11H,5,12H2,1-2H3,(H3,20,21)(H,24,25);1H
InChIKeyZZAIWMOHSVBERA-UHFFFAOYSA-N
XLogP3.10
TPSA110.72 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.87
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

methyl 3-(4-carbamimidoylphenyl)propanoate;hydrochloride
CID 19376397
3-[4-[5-(4-carbamimidoylphenyl)-1-oxo-1,2,5-thiadiazolidin-2-yl]phenyl]propanoic acid
CID 10384655
ethyl 3-(4-carbamimidoylphenyl)propanoate
CID 23371374
3-[4-[4-(4-carbamimidoylphenyl)-3-ethoxy-5-oxo-2H-pyrrol-1-yl]phenyl]propanoic acid;hydrochloride
CID 18990985
4-(2-aminoethyl)benzenecarboximidamide;dihydrochloride
CID 70294234
3-[4-[butanoyl(methyl)amino]phenyl]propanoic acid
CID 28759950
4-[benzyl(methyl)amino]benzenecarboximidamide;hydrochloride
CID 82240686
3-[4-[3-(4-carbamimidoylphenyl)-2-methyl-5-oxopyrazol-1-yl]phenyl]propanoic acid
CID 19376608
3-[4-[3-(4-carbamimidoylphenyl)-2-oxo-1H-imidazol-5-yl]phenyl]propanoic acid
CID 22098424
4-[2-[4-(4-carbamimidoylphenyl)phenyl]ethylamino]-4-oxobutanoic acid
CID 54094815
3-[4-[4-(4-carbamimidoylphenyl)-3,5-dimethyl-2-oxoimidazol-1-yl]phenyl]propanoic acid
CID 22098734
4-[3-(4-carbamimidoylphenyl)propanoyl]piperazine-1-carboxylic acid
CID 22010102

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[(4-carbamimidoylphenyl)-methylcarbamoyl]-methylamino]phenyl]propanoic acid;hydrochloride?
The IUPAC name of 3-[4-[[(4-carbamimidoylphenyl)-methylcarbamoyl]-methylamino]phenyl]propanoic acid;hydrochloride (CID 160953313) is 3-[4-[[(4-carbamimidoylphenyl)-methylcarbamoyl]-methylamino]phenyl]propanoic acid;hydrochloride.
What is the SMILES notation for 3-[4-[[(4-carbamimidoylphenyl)-methylcarbamoyl]-methylamino]phenyl]propanoic acid;hydrochloride?
The canonical SMILES for 3-[4-[[(4-carbamimidoylphenyl)-methylcarbamoyl]-methylamino]phenyl]propanoic acid;hydrochloride is Cl.[H]/N=C(\N)c1ccc(N(C)C(=O)N(C)c2ccc(CCC(=O)O)cc2)cc1.
What is the InChIKey of 3-[4-[[(4-carbamimidoylphenyl)-methylcarbamoyl]-methylamino]phenyl]propanoic acid;hydrochloride?
The InChIKey is ZZAIWMOHSVBERA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O3.ClH/c1-22(15-8-3-13(4-9-15)5-12-17(24)25)19(26)23(2)16-10-6-14(7-11-16)18(20)21;/h3-4,6-11H,5,12H2,1-2H3,(H3,20,21)(H,24,25);1H.
What are the key properties of 3-[4-[[(4-carbamimidoylphenyl)-methylcarbamoyl]-methylamino]phenyl]propanoic acid;hydrochloride?
3-[4-[[(4-carbamimidoylphenyl)-methylcarbamoyl]-methylamino]phenyl]propanoic acid;hydrochloride has a molecular weight of 390.87 g/mol, XLogP of 3.10, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[(4-carbamimidoylphenyl)-methylcarbamoyl]-methylamino]phenyl]propanoic acid;hydrochloride is sourced from PubChem (CID 160953313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).