2-[(2-chlorophenyl)methylamino]-1-[(3S)-3,4-dihydroxybutyl]benzimidazole-5-carboxamide

C19H21ClN4O3 — CID 46880230

IUPAC2-[(2-chlorophenyl)methylamino]-1-[(3S)-3,4-dihydroxybutyl]benzimidazole-5-carboxamide
SMILESNC(=O)c1ccc2c(c1)nc(NCc1ccccc1Cl)n2CC[C@H](O)CO
InChIInChI=1S/C19H21ClN4O3/c20-15-4-2-1-3-13(15)10-22-19-23-16-9-12(18(21)27)5-6-17(16)24(19)8-7-14(26)11-25/h1-6,9,14,25-26H,7-8,10-11H2,(H2,21,27)(H,22,23)/t14-/m0/s1
InChIKeyUTMIQGUTFISFFU-AWEZNQCLSA-N
MW388.86 g/mol
LogP2.14
Rot. Bonds8

About 2-[(2-chlorophenyl)methylamino]-1-[(3S)-3,4-dihydroxybutyl]benzimidazole-5-carboxamide

2-[(2-chlorophenyl)methylamino]-1-[(3S)-3,4-dihydroxybutyl]benzimidazole-5-carboxamide (PubChem CID 46880230) has the molecular formula C19H21ClN4O3 and a molecular weight of 388.86 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methylamino]-1-[(3S)-3,4-dihydroxybutyl]benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-[(2-chlorophenyl)methylamino]-1-[(3S)-3,4-dihydroxybutyl]benzimidazole-5-carboxamide
PubChem CID46880230
Molecular FormulaC19H21ClN4O3
Molecular Weight388.86 g/mol
Exact Mass388.13
IUPAC Name2-[(2-chlorophenyl)methylamino]-1-[(3S)-3,4-dihydroxybutyl]benzimidazole-5-carboxamide
SMILESNC(=O)c1ccc2c(c1)nc(NCc1ccccc1Cl)n2CC[C@H](O)CO
InChIInChI=1S/C19H21ClN4O3/c20-15-4-2-1-3-13(15)10-22-19-23-16-9-12(18(21)27)5-6-17(16)24(19)8-7-14(26)11-25/h1-6,9,14,25-26H,7-8,10-11H2,(H2,21,27)(H,22,23)/t14-/m0/s1
InChIKeyUTMIQGUTFISFFU-AWEZNQCLSA-N
XLogP2.14
TPSA113.40 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.86
LogP ≤ 52.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methylamino]-1-[(3S)-3,4-dihydroxybutyl]benzimidazole-5-carboxamide?
The IUPAC name of 2-[(2-chlorophenyl)methylamino]-1-[(3S)-3,4-dihydroxybutyl]benzimidazole-5-carboxamide (CID 46880230) is 2-[(2-chlorophenyl)methylamino]-1-[(3S)-3,4-dihydroxybutyl]benzimidazole-5-carboxamide.
What is the SMILES notation for 2-[(2-chlorophenyl)methylamino]-1-[(3S)-3,4-dihydroxybutyl]benzimidazole-5-carboxamide?
The canonical SMILES for 2-[(2-chlorophenyl)methylamino]-1-[(3S)-3,4-dihydroxybutyl]benzimidazole-5-carboxamide is NC(=O)c1ccc2c(c1)nc(NCc1ccccc1Cl)n2CC[C@H](O)CO.
What is the InChIKey of 2-[(2-chlorophenyl)methylamino]-1-[(3S)-3,4-dihydroxybutyl]benzimidazole-5-carboxamide?
The InChIKey is UTMIQGUTFISFFU-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H21ClN4O3/c20-15-4-2-1-3-13(15)10-22-19-23-16-9-12(18(21)27)5-6-17(16)24(19)8-7-14(26)11-25/h1-6,9,14,25-26H,7-8,10-11H2,(H2,21,27)(H,22,23)/t14-/m0/s1.
What are the key properties of 2-[(2-chlorophenyl)methylamino]-1-[(3S)-3,4-dihydroxybutyl]benzimidazole-5-carboxamide?
2-[(2-chlorophenyl)methylamino]-1-[(3S)-3,4-dihydroxybutyl]benzimidazole-5-carboxamide has a molecular weight of 388.86 g/mol, XLogP of 2.14, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenyl)methylamino]-1-[(3S)-3,4-dihydroxybutyl]benzimidazole-5-carboxamide is sourced from PubChem (CID 46880230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).