ethyl 3-(N-[2-[(4-carbamimidoyl-N-methylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]anilino)propanoate;hydrochloride

C29H33ClN6O3 — CID 18412430

IUPACethyl 3-(N-[2-[(4-carbamimidoyl-N-methylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]anilino)propanoate;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(N(C)Cc2nc3cc(C(=O)N(CCC(=O)OCC)c4ccccc4)ccc3n2C)cc1
InChIInChI=1S/C29H32N6O3.ClH/c1-4-38-27(36)16-17-35(23-8-6-5-7-9-23)29(37)21-12-15-25-24(18-21)32-26(34(25)3)19-33(2)22-13-10-20(11-14-22)28(30)31;/h5-15,18H,4,16-17,19H2,1-3H3,(H3,30,31);1H
InChIKeyZZTQDTQMNWHDQK-UHFFFAOYSA-N
MW549.08 g/mol
LogP4.52
Rot. Bonds10

About ethyl 3-(N-[2-[(4-carbamimidoyl-N-methylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]anilino)propanoate;hydrochloride

ethyl 3-(N-[2-[(4-carbamimidoyl-N-methylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]anilino)propanoate;hydrochloride (PubChem CID 18412430) has the molecular formula C29H33ClN6O3 and a molecular weight of 549.08 g/mol. Its IUPAC name is ethyl 3-(N-[2-[(4-carbamimidoyl-N-methylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]anilino)propanoate;hydrochloride.

Molecular Properties

Compound Nameethyl 3-(N-[2-[(4-carbamimidoyl-N-methylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]anilino)propanoate;hydrochloride
PubChem CID18412430
Molecular FormulaC29H33ClN6O3
Molecular Weight549.08 g/mol
Exact Mass548.23
IUPAC Nameethyl 3-(N-[2-[(4-carbamimidoyl-N-methylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]anilino)propanoate;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(N(C)Cc2nc3cc(C(=O)N(CCC(=O)OCC)c4ccccc4)ccc3n2C)cc1
InChIInChI=1S/C29H32N6O3.ClH/c1-4-38-27(36)16-17-35(23-8-6-5-7-9-23)29(37)21-12-15-25-24(18-21)32-26(34(25)3)19-33(2)22-13-10-20(11-14-22)28(30)31;/h5-15,18H,4,16-17,19H2,1-3H3,(H3,30,31);1H
InChIKeyZZTQDTQMNWHDQK-UHFFFAOYSA-N
XLogP4.52
TPSA117.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.08
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

ethyl 3-(N-[2-[(4-cyano-N-methylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]anilino)propanoate
CID 18412672
ethyl 4-(N-[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]anilino)butanoate;dihydrochloride
CID 18412677
2-[(4-carbamimidoyl-N-methylanilino)methyl]-1-methylbenzimidazole-5-carboxylic acid
CID 141031470
methyl 4-(N-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]anilino)butanoate;dihydrochloride
CID 18412610
ethanol;ethyl 3-[[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;hydrochloride
CID 45280064
methyl 4-(N-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]anilino)butanoate
CID 18412611
4-(N-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]anilino)butanoic acid
CID 15433217
ethyl 3-[[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;methane;1,4-xylene
CID 159314609
ethyl 3-(N-[2-[(4-cyanophenoxy)methyl]-1-methylbenzimidazole-5-carbonyl]anilino)propanoate
CID 18412642
ethyl 2-(N-[2-[(4-carbamimidoyl-N-methylanilino)methyl]-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-6-carbonyl]anilino)acetate
CID 10392075
ethyl 3-[[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]-cyclopentylamino]propanoate;hydrochloride
CID 18412709
ethyl 3-[4-carbamimidoyl-N-[[5-[2-(dimethylamino)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-1-methylbenzimidazol-2-yl]methyl]anilino]propanoate;hydrochloride
CID 70099761

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(N-[2-[(4-carbamimidoyl-N-methylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]anilino)propanoate;hydrochloride?
The IUPAC name of ethyl 3-(N-[2-[(4-carbamimidoyl-N-methylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]anilino)propanoate;hydrochloride (CID 18412430) is ethyl 3-(N-[2-[(4-carbamimidoyl-N-methylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]anilino)propanoate;hydrochloride.
What is the SMILES notation for ethyl 3-(N-[2-[(4-carbamimidoyl-N-methylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]anilino)propanoate;hydrochloride?
The canonical SMILES for ethyl 3-(N-[2-[(4-carbamimidoyl-N-methylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]anilino)propanoate;hydrochloride is Cl.[H]/N=C(\N)c1ccc(N(C)Cc2nc3cc(C(=O)N(CCC(=O)OCC)c4ccccc4)ccc3n2C)cc1.
What is the InChIKey of ethyl 3-(N-[2-[(4-carbamimidoyl-N-methylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]anilino)propanoate;hydrochloride?
The InChIKey is ZZTQDTQMNWHDQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N6O3.ClH/c1-4-38-27(36)16-17-35(23-8-6-5-7-9-23)29(37)21-12-15-25-24(18-21)32-26(34(25)3)19-33(2)22-13-10-20(11-14-22)28(30)31;/h5-15,18H,4,16-17,19H2,1-3H3,(H3,30,31);1H.
What are the key properties of ethyl 3-(N-[2-[(4-carbamimidoyl-N-methylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]anilino)propanoate;hydrochloride?
ethyl 3-(N-[2-[(4-carbamimidoyl-N-methylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]anilino)propanoate;hydrochloride has a molecular weight of 549.08 g/mol, XLogP of 4.52, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(N-[2-[(4-carbamimidoyl-N-methylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]anilino)propanoate;hydrochloride is sourced from PubChem (CID 18412430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).