2-[3-[(4-carbamimidoylbenzoyl)amino]anilino]-4-oxobutanoic acid;hydrate;hydrochloride

C18H21ClN4O5 — CID 139616420

IUPAC2-[3-[(4-carbamimidoylbenzoyl)amino]anilino]-4-oxobutanoic acid;hydrate;hydrochloride
SMILESCl.O.[H]/N=C(\N)c1ccc(C(=O)Nc2cccc(NC(CC=O)C(=O)O)c2)cc1
InChIInChI=1S/C18H18N4O4.ClH.H2O/c19-16(20)11-4-6-12(7-5-11)17(24)22-14-3-1-2-13(10-14)21-15(8-9-23)18(25)26;;/h1-7,9-10,15,21H,8H2,(H3,19,20)(H,22,24)(H,25,26);1H;1H2
InChIKeyMMCNDLKSQIKSON-UHFFFAOYSA-N
MW408.84 g/mol
LogP1.27
Rot. Bonds8

About 2-[3-[(4-carbamimidoylbenzoyl)amino]anilino]-4-oxobutanoic acid;hydrate;hydrochloride

2-[3-[(4-carbamimidoylbenzoyl)amino]anilino]-4-oxobutanoic acid;hydrate;hydrochloride (PubChem CID 139616420) has the molecular formula C18H21ClN4O5 and a molecular weight of 408.84 g/mol. Its IUPAC name is 2-[3-[(4-carbamimidoylbenzoyl)amino]anilino]-4-oxobutanoic acid;hydrate;hydrochloride.

Molecular Properties

Compound Name2-[3-[(4-carbamimidoylbenzoyl)amino]anilino]-4-oxobutanoic acid;hydrate;hydrochloride
PubChem CID139616420
Molecular FormulaC18H21ClN4O5
Molecular Weight408.84 g/mol
Exact Mass408.12
IUPAC Name2-[3-[(4-carbamimidoylbenzoyl)amino]anilino]-4-oxobutanoic acid;hydrate;hydrochloride
SMILESCl.O.[H]/N=C(\N)c1ccc(C(=O)Nc2cccc(NC(CC=O)C(=O)O)c2)cc1
InChIInChI=1S/C18H18N4O4.ClH.H2O/c19-16(20)11-4-6-12(7-5-11)17(24)22-14-3-1-2-13(10-14)21-15(8-9-23)18(25)26;;/h1-7,9-10,15,21H,8H2,(H3,19,20)(H,22,24)(H,25,26);1H;1H2
InChIKeyMMCNDLKSQIKSON-UHFFFAOYSA-N
XLogP1.27
TPSA176.87 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.84
LogP ≤ 51.27
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(3-carbamimidoylanilino)pentanedioic acid
CID 151710941
3-[3-[(3-carbamimidoylbenzoyl)amino]phenyl]propanoic acid
CID 70098656
2-[6-[(4-carbamimidoylbenzoyl)amino]-3,4-dihydro-2H-chromen-2-yl]acetic acid;hydrochloride
CID 139720720
6-carbamimidoyl-N-(3-propan-2-yloxyphenyl)naphthalene-2-carboxamide
CID 11473486
1-O-methyl 4-O-(2,2,2-trifluoroacetyl) 2-[[3-[(4-carbamimidoylbenzoyl)amino]benzoyl]amino]butanedioate
CID 57088981
2-benzamido-4-oxobutanoic acid
CID 19361902
4-carbamimidoyl-N-(3,4-dimethoxyphenyl)benzamide
CID 6452760
6-carbamimidoyl-N-(4-carbamoylphenyl)naphthalene-2-carboxamide
CID 11244460
N-(4-carbamimidoylphenyl)naphthalene-2-carboxamide
CID 151305092
4-carbamimidoyl-N-(1-oxo-1,3-diphenylpropan-2-yl)benzamide
CID 174325518
N,N'-bis(4-carbamimidoylphenyl)pentanediamide;dihydrochloride
CID 15954191
4-carbamimidoyl-N-(9-ethylcarbazol-2-yl)benzamide
CID 143165721

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-carbamimidoylbenzoyl)amino]anilino]-4-oxobutanoic acid;hydrate;hydrochloride?
The IUPAC name of 2-[3-[(4-carbamimidoylbenzoyl)amino]anilino]-4-oxobutanoic acid;hydrate;hydrochloride (CID 139616420) is 2-[3-[(4-carbamimidoylbenzoyl)amino]anilino]-4-oxobutanoic acid;hydrate;hydrochloride.
What is the SMILES notation for 2-[3-[(4-carbamimidoylbenzoyl)amino]anilino]-4-oxobutanoic acid;hydrate;hydrochloride?
The canonical SMILES for 2-[3-[(4-carbamimidoylbenzoyl)amino]anilino]-4-oxobutanoic acid;hydrate;hydrochloride is Cl.O.[H]/N=C(\N)c1ccc(C(=O)Nc2cccc(NC(CC=O)C(=O)O)c2)cc1.
What is the InChIKey of 2-[3-[(4-carbamimidoylbenzoyl)amino]anilino]-4-oxobutanoic acid;hydrate;hydrochloride?
The InChIKey is MMCNDLKSQIKSON-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O4.ClH.H2O/c19-16(20)11-4-6-12(7-5-11)17(24)22-14-3-1-2-13(10-14)21-15(8-9-23)18(25)26;;/h1-7,9-10,15,21H,8H2,(H3,19,20)(H,22,24)(H,25,26);1H;1H2.
What are the key properties of 2-[3-[(4-carbamimidoylbenzoyl)amino]anilino]-4-oxobutanoic acid;hydrate;hydrochloride?
2-[3-[(4-carbamimidoylbenzoyl)amino]anilino]-4-oxobutanoic acid;hydrate;hydrochloride has a molecular weight of 408.84 g/mol, XLogP of 1.27, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-carbamimidoylbenzoyl)amino]anilino]-4-oxobutanoic acid;hydrate;hydrochloride is sourced from PubChem (CID 139616420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).