methyl 2-[3-[(3,5-dichlorobenzoyl)amino]propylamino]-3H-benzimidazole-5-carboxylate

C19H18Cl2N4O3 — CID 122179076

IUPACmethyl 2-[3-[(3,5-dichlorobenzoyl)amino]propylamino]-3H-benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2nc(NCCCNC(=O)c3cc(Cl)cc(Cl)c3)[nH]c2c1
InChIInChI=1S/C19H18Cl2N4O3/c1-28-18(27)11-3-4-15-16(9-11)25-19(24-15)23-6-2-5-22-17(26)12-7-13(20)10-14(21)8-12/h3-4,7-10H,2,5-6H2,1H3,(H,22,26)(H2,23,24,25)
InChIKeyWNLJNKWANYRZLI-UHFFFAOYSA-N
MW421.28 g/mol
LogP3.89
Rot. Bonds7

About methyl 2-[3-[(3,5-dichlorobenzoyl)amino]propylamino]-3H-benzimidazole-5-carboxylate

methyl 2-[3-[(3,5-dichlorobenzoyl)amino]propylamino]-3H-benzimidazole-5-carboxylate (PubChem CID 122179076) has the molecular formula C19H18Cl2N4O3 and a molecular weight of 421.28 g/mol. Its IUPAC name is methyl 2-[3-[(3,5-dichlorobenzoyl)amino]propylamino]-3H-benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[3-[(3,5-dichlorobenzoyl)amino]propylamino]-3H-benzimidazole-5-carboxylate
PubChem CID122179076
Molecular FormulaC19H18Cl2N4O3
Molecular Weight421.28 g/mol
Exact Mass420.08
IUPAC Namemethyl 2-[3-[(3,5-dichlorobenzoyl)amino]propylamino]-3H-benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2nc(NCCCNC(=O)c3cc(Cl)cc(Cl)c3)[nH]c2c1
InChIInChI=1S/C19H18Cl2N4O3/c1-28-18(27)11-3-4-15-16(9-11)25-19(24-15)23-6-2-5-22-17(26)12-7-13(20)10-14(21)8-12/h3-4,7-10H,2,5-6H2,1H3,(H,22,26)(H2,23,24,25)
InChIKeyWNLJNKWANYRZLI-UHFFFAOYSA-N
XLogP3.89
TPSA96.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.28
LogP ≤ 53.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[(3,5-dichlorophenyl)methylamino]-3H-benzimidazole-5-carboxylate
CID 82564622
methyl 2-[[1-(2-methoxyethyl)cyclopropyl]methylamino]-3H-benzimidazole-5-carboxylate
CID 154770873
2-[(3,5-dichlorophenyl)methylamino]-3H-benzimidazole-5-carboxylic acid
CID 82564583
N-[3-(1H-benzimidazol-2-ylamino)propyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 122179127
N-[3-(1H-benzimidazol-2-ylamino)propyl]-1,3-benzodioxole-5-carboxamide
CID 122179126
methyl 2-(4-chlorophenyl)-3H-benzimidazole-5-carboxylate
CID 3008656
2-ethyl-N-(3-methoxypropyl)-3H-benzimidazole-5-carboxamide
CID 110765504
methyl 2-[(3-methylbenzoyl)amino]-3H-benzimidazole-5-carboxylate
CID 169214807
2-(2-acetamidoethylamino)-3H-benzimidazole-5-carboxylic acid
CID 82563089
N-[3-(1H-benzimidazol-2-ylamino)propyl]pyridine-2-carboxamide
CID 122179102
tert-butyl N-[3-(1H-benzimidazol-2-ylamino)propyl]carbamate
CID 15425062
2-[(2-methoxy-2-oxoethyl)amino]-3H-benzimidazole-5-carboxylic acid
CID 54123271

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[(3,5-dichlorobenzoyl)amino]propylamino]-3H-benzimidazole-5-carboxylate?
The IUPAC name of methyl 2-[3-[(3,5-dichlorobenzoyl)amino]propylamino]-3H-benzimidazole-5-carboxylate (CID 122179076) is methyl 2-[3-[(3,5-dichlorobenzoyl)amino]propylamino]-3H-benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 2-[3-[(3,5-dichlorobenzoyl)amino]propylamino]-3H-benzimidazole-5-carboxylate?
The canonical SMILES for methyl 2-[3-[(3,5-dichlorobenzoyl)amino]propylamino]-3H-benzimidazole-5-carboxylate is COC(=O)c1ccc2nc(NCCCNC(=O)c3cc(Cl)cc(Cl)c3)[nH]c2c1.
What is the InChIKey of methyl 2-[3-[(3,5-dichlorobenzoyl)amino]propylamino]-3H-benzimidazole-5-carboxylate?
The InChIKey is WNLJNKWANYRZLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Cl2N4O3/c1-28-18(27)11-3-4-15-16(9-11)25-19(24-15)23-6-2-5-22-17(26)12-7-13(20)10-14(21)8-12/h3-4,7-10H,2,5-6H2,1H3,(H,22,26)(H2,23,24,25).
What are the key properties of methyl 2-[3-[(3,5-dichlorobenzoyl)amino]propylamino]-3H-benzimidazole-5-carboxylate?
methyl 2-[3-[(3,5-dichlorobenzoyl)amino]propylamino]-3H-benzimidazole-5-carboxylate has a molecular weight of 421.28 g/mol, XLogP of 3.89, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[(3,5-dichlorobenzoyl)amino]propylamino]-3H-benzimidazole-5-carboxylate is sourced from PubChem (CID 122179076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).