2-[5-carbamimidoyl-2-[[(3-methylbenzoyl)amino]methyl]anilino]acetic acid

C18H20N4O3 — CID 11221492

IUPAC2-[5-carbamimidoyl-2-[[(3-methylbenzoyl)amino]methyl]anilino]acetic acid
SMILES[H]/N=C(\N)c1ccc(CNC(=O)c2cccc(C)c2)c(NCC(=O)O)c1
InChIInChI=1S/C18H20N4O3/c1-11-3-2-4-13(7-11)18(25)22-9-14-6-5-12(17(19)20)8-15(14)21-10-16(23)24/h2-8,21H,9-10H2,1H3,(H3,19,20)(H,22,25)(H,23,24)
InChIKeyHYGMMDHUSUOSNB-UHFFFAOYSA-N
MW340.38 g/mol
LogP1.71
Rot. Bonds7

About 2-[5-carbamimidoyl-2-[[(3-methylbenzoyl)amino]methyl]anilino]acetic acid

2-[5-carbamimidoyl-2-[[(3-methylbenzoyl)amino]methyl]anilino]acetic acid (PubChem CID 11221492) has the molecular formula C18H20N4O3 and a molecular weight of 340.38 g/mol. Its IUPAC name is 2-[5-carbamimidoyl-2-[[(3-methylbenzoyl)amino]methyl]anilino]acetic acid.

Molecular Properties

Compound Name2-[5-carbamimidoyl-2-[[(3-methylbenzoyl)amino]methyl]anilino]acetic acid
PubChem CID11221492
Molecular FormulaC18H20N4O3
Molecular Weight340.38 g/mol
Exact Mass340.15
IUPAC Name2-[5-carbamimidoyl-2-[[(3-methylbenzoyl)amino]methyl]anilino]acetic acid
SMILES[H]/N=C(\N)c1ccc(CNC(=O)c2cccc(C)c2)c(NCC(=O)O)c1
InChIInChI=1S/C18H20N4O3/c1-11-3-2-4-13(7-11)18(25)22-9-14-6-5-12(17(19)20)8-15(14)21-10-16(23)24/h2-8,21H,9-10H2,1H3,(H3,19,20)(H,22,25)(H,23,24)
InChIKeyHYGMMDHUSUOSNB-UHFFFAOYSA-N
XLogP1.71
TPSA128.30 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 51.71
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

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

N-[[2-(benzylamino)-4-carbamimidoylphenyl]methyl]-3-methylbenzamide
CID 58653887
N-[(2-amino-4-carbamimidoylphenyl)methyl]-3-methylbenzamide
CID 58653927
acetic acid;N-[[4-carbamimidoyl-2-[[2-[(1-methylpiperidin-4-yl)amino]-2-oxoethyl]amino]phenyl]methyl]-3-chlorobenzamide
CID 11634949
N-[[4-carbamimidoyl-2-(2-methoxyethylamino)phenyl]methyl]-3,5-dimethoxy-4-methylbenzamide
CID 11338547
N-[[2-(2-amino-2-oxoethoxy)-4-carbamimidoylphenyl]methyl]benzamide;hydrochloride
CID 69342794
3-carbamimidoyl-N-[[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]methyl]benzamide
CID 58636699
N-[[4-carbamimidoyl-2-(2-hydroxyethylamino)phenyl]methyl]-3-chloro-5-hydroxybenzamide
CID 58654086
2-[2-[[(3-chlorobenzoyl)amino]methyl]-5-cyanoanilino]acetic acid
CID 58654095
4-[(4-tert-butylbenzoyl)amino]-3-[(3-carbamimidoylbenzoyl)amino]benzoic acid;hydrochloride
CID 169427912
N-[[4-carbamimidoyl-2-[(2-fluorophenyl)methylamino]phenyl]methyl]-3-chloro-5-(2-methylpropanoylamino)benzamide
CID 58653912
N-[(2-bromophenyl)methyl]-3-methylbenzamide
CID 60739134
3-methyl-N-phenacylbenzamide
CID 3417494

Frequently Asked Questions

What is the IUPAC name of 2-[5-carbamimidoyl-2-[[(3-methylbenzoyl)amino]methyl]anilino]acetic acid?
The IUPAC name of 2-[5-carbamimidoyl-2-[[(3-methylbenzoyl)amino]methyl]anilino]acetic acid (CID 11221492) is 2-[5-carbamimidoyl-2-[[(3-methylbenzoyl)amino]methyl]anilino]acetic acid.
What is the SMILES notation for 2-[5-carbamimidoyl-2-[[(3-methylbenzoyl)amino]methyl]anilino]acetic acid?
The canonical SMILES for 2-[5-carbamimidoyl-2-[[(3-methylbenzoyl)amino]methyl]anilino]acetic acid is [H]/N=C(\N)c1ccc(CNC(=O)c2cccc(C)c2)c(NCC(=O)O)c1.
What is the InChIKey of 2-[5-carbamimidoyl-2-[[(3-methylbenzoyl)amino]methyl]anilino]acetic acid?
The InChIKey is HYGMMDHUSUOSNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O3/c1-11-3-2-4-13(7-11)18(25)22-9-14-6-5-12(17(19)20)8-15(14)21-10-16(23)24/h2-8,21H,9-10H2,1H3,(H3,19,20)(H,22,25)(H,23,24).
What are the key properties of 2-[5-carbamimidoyl-2-[[(3-methylbenzoyl)amino]methyl]anilino]acetic acid?
2-[5-carbamimidoyl-2-[[(3-methylbenzoyl)amino]methyl]anilino]acetic acid has a molecular weight of 340.38 g/mol, XLogP of 1.71, 7 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-carbamimidoyl-2-[[(3-methylbenzoyl)amino]methyl]anilino]acetic acid is sourced from PubChem (CID 11221492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).