ethyl 4-(N-[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]anilino)butanoate;dihydrochloride

C29H34Cl2N6O3 — CID 18412677

IUPACethyl 4-(N-[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]anilino)butanoate;dihydrochloride
SMILESCl.Cl.[H]/N=C(\N)c1ccc(NCc2nc3cc(C(=O)N(CCCC(=O)OCC)c4ccccc4)ccc3n2C)cc1
InChIInChI=1S/C29H32N6O3.2ClH/c1-3-38-27(36)10-7-17-35(23-8-5-4-6-9-23)29(37)21-13-16-25-24(18-21)33-26(34(25)2)19-32-22-14-11-20(12-15-22)28(30)31;;/h4-6,8-9,11-16,18,32H,3,7,10,17,19H2,1-2H3,(H3,30,31);2*1H
InChIKeyFHBGAZMKVGAZJA-UHFFFAOYSA-N
MW585.54 g/mol
LogP5.30
Rot. Bonds11

About ethyl 4-(N-[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]anilino)butanoate;dihydrochloride

ethyl 4-(N-[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]anilino)butanoate;dihydrochloride (PubChem CID 18412677) has the molecular formula C29H34Cl2N6O3 and a molecular weight of 585.54 g/mol. Its IUPAC name is ethyl 4-(N-[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]anilino)butanoate;dihydrochloride.

Molecular Properties

Compound Nameethyl 4-(N-[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]anilino)butanoate;dihydrochloride
PubChem CID18412677
Molecular FormulaC29H34Cl2N6O3
Molecular Weight585.54 g/mol
Exact Mass584.21
IUPAC Nameethyl 4-(N-[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]anilino)butanoate;dihydrochloride
SMILESCl.Cl.[H]/N=C(\N)c1ccc(NCc2nc3cc(C(=O)N(CCCC(=O)OCC)c4ccccc4)ccc3n2C)cc1
InChIInChI=1S/C29H32N6O3.2ClH/c1-3-38-27(36)10-7-17-35(23-8-5-4-6-9-23)29(37)21-13-16-25-24(18-21)33-26(34(25)2)19-32-22-14-11-20(12-15-22)28(30)31;;/h4-6,8-9,11-16,18,32H,3,7,10,17,19H2,1-2H3,(H3,30,31);2*1H
InChIKeyFHBGAZMKVGAZJA-UHFFFAOYSA-N
XLogP5.30
TPSA126.33 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.54
LogP ≤ 55.30
H-Bond Donors ≤ 53
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

ethanol;ethyl 3-[[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;hydrochloride
CID 45280064
ethyl 3-(N-[2-[(4-carbamimidoyl-N-methylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]anilino)propanoate;hydrochloride
CID 18412430
ethyl 2-[[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]acetate;hydrochloride
CID 18412300
ethyl 3-[[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;methane;1,4-xylene
CID 159314609
methyl 4-(N-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]anilino)butanoate;dihydrochloride
CID 18412610
methyl 4-(N-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]anilino)butanoate
CID 18412611
ethyl 3-[[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]-prop-2-ynylamino]propanoate
CID 18412721
N-butyl-2-[(4-carbamimidoylanilino)methyl]-1-methyl-N-pyridin-2-ylbenzimidazole-5-carboxamide
CID 90179990
ethyl 3-[[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;(Z)-octadec-9-enoic acid
CID 57389583
ethyl 3-[[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;naphthalene-1,5-disulfonic acid
CID 57389668
4-(N-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]anilino)butanoic acid
CID 15433217
ethyl 3-[[2-[(4-methanimidoylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate
CID 139572925

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(N-[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]anilino)butanoate;dihydrochloride?
The IUPAC name of ethyl 4-(N-[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]anilino)butanoate;dihydrochloride (CID 18412677) is ethyl 4-(N-[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]anilino)butanoate;dihydrochloride.
What is the SMILES notation for ethyl 4-(N-[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]anilino)butanoate;dihydrochloride?
The canonical SMILES for ethyl 4-(N-[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]anilino)butanoate;dihydrochloride is Cl.Cl.[H]/N=C(\N)c1ccc(NCc2nc3cc(C(=O)N(CCCC(=O)OCC)c4ccccc4)ccc3n2C)cc1.
What is the InChIKey of ethyl 4-(N-[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]anilino)butanoate;dihydrochloride?
The InChIKey is FHBGAZMKVGAZJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N6O3.2ClH/c1-3-38-27(36)10-7-17-35(23-8-5-4-6-9-23)29(37)21-13-16-25-24(18-21)33-26(34(25)2)19-32-22-14-11-20(12-15-22)28(30)31;;/h4-6,8-9,11-16,18,32H,3,7,10,17,19H2,1-2H3,(H3,30,31);2*1H.
What are the key properties of ethyl 4-(N-[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]anilino)butanoate;dihydrochloride?
ethyl 4-(N-[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]anilino)butanoate;dihydrochloride has a molecular weight of 585.54 g/mol, XLogP of 5.30, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(N-[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]anilino)butanoate;dihydrochloride is sourced from PubChem (CID 18412677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).