N-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide;dihydrochloride

C20H24Cl2N4O2 — CID 119868677

IUPACN-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide;dihydrochloride
SMILESCl.Cl.O=C(NCc1ccc(Cn2cnc3ccccc32)cc1)C1CC(O)CN1
InChIInChI=1S/C20H22N4O2.2ClH/c25-16-9-18(21-11-16)20(26)22-10-14-5-7-15(8-6-14)12-24-13-23-17-3-1-2-4-19(17)24;;/h1-8,13,16,18,21,25H,9-12H2,(H,22,26);2*1H
InChIKeyQSICCDDNHIIHQC-UHFFFAOYSA-N
MW423.34 g/mol
LogP2.27
Rot. Bonds5

About N-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide;dihydrochloride

N-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide;dihydrochloride (PubChem CID 119868677) has the molecular formula C20H24Cl2N4O2 and a molecular weight of 423.34 g/mol. Its IUPAC name is N-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide;dihydrochloride.

Molecular Properties

Compound NameN-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide;dihydrochloride
PubChem CID119868677
Molecular FormulaC20H24Cl2N4O2
Molecular Weight423.34 g/mol
Exact Mass422.13
IUPAC NameN-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide;dihydrochloride
SMILESCl.Cl.O=C(NCc1ccc(Cn2cnc3ccccc32)cc1)C1CC(O)CN1
InChIInChI=1S/C20H22N4O2.2ClH/c25-16-9-18(21-11-16)20(26)22-10-14-5-7-15(8-6-14)12-24-13-23-17-3-1-2-4-19(17)24;;/h1-8,13,16,18,21,25H,9-12H2,(H,22,26);2*1H
InChIKeyQSICCDDNHIIHQC-UHFFFAOYSA-N
XLogP2.27
TPSA79.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.34
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-N-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 122081440
(2R)-N-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-4,4-difluoropyrrolidine-2-carboxamide
CID 129468678
(2S,4R)-N-benzyl-4-hydroxypyrrolidine-2-carboxamide
CID 15482052
(2R,4S)-4-hydroxy-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 125138990
(2S,4R)-N-[(4-bromophenyl)methyl]-4-hydroxypyrrolidine-2-carboxamide
CID 121231100
(2S,4R)-4-hydroxy-N-(naphthalen-2-ylmethyl)pyrrolidine-2-carboxamide;hydrochloride
CID 170699848
(2S,5R)-5-(aminomethyl)-N-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]oxolane-2-carboxamide
CID 120799328
N-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-1-hydroxycyclobutane-1-carboxamide
CID 99777967
1-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-3-butylurea
CID 48915751
4-hydroxy-N-[(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide;hydrochloride
CID 119716379
N-[[3-(benzimidazol-1-ylmethyl)phenyl]methyl]-2-hydroxycyclopentane-1-carboxamide
CID 110014574
4-hydroxy-N-[(6-phenoxy-3-pyridinyl)methyl]pyrrolidine-2-carboxamide;dihydrochloride
CID 119872262

Frequently Asked Questions

What is the IUPAC name of N-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide;dihydrochloride?
The IUPAC name of N-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide;dihydrochloride (CID 119868677) is N-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide;dihydrochloride.
What is the SMILES notation for N-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide;dihydrochloride?
The canonical SMILES for N-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide;dihydrochloride is Cl.Cl.O=C(NCc1ccc(Cn2cnc3ccccc32)cc1)C1CC(O)CN1.
What is the InChIKey of N-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide;dihydrochloride?
The InChIKey is QSICCDDNHIIHQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O2.2ClH/c25-16-9-18(21-11-16)20(26)22-10-14-5-7-15(8-6-14)12-24-13-23-17-3-1-2-4-19(17)24;;/h1-8,13,16,18,21,25H,9-12H2,(H,22,26);2*1H.
What are the key properties of N-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide;dihydrochloride?
N-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide;dihydrochloride has a molecular weight of 423.34 g/mol, XLogP of 2.27, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide;dihydrochloride is sourced from PubChem (CID 119868677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).