(2S,5R)-5-(aminomethyl)-N-[1-(4-methoxyphenyl)benzimidazol-2-yl]oxolane-2-carboxamide;hydrochloride

C20H23ClN4O3 — CID 120794651

IUPAC(2S,5R)-5-(aminomethyl)-N-[1-(4-methoxyphenyl)benzimidazol-2-yl]oxolane-2-carboxamide;hydrochloride
SMILESCOc1ccc(-n2c(NC(=O)[C@@H]3CC[C@H](CN)O3)nc3ccccc32)cc1.Cl
InChIInChI=1S/C20H22N4O3.ClH/c1-26-14-8-6-13(7-9-14)24-17-5-3-2-4-16(17)22-20(24)23-19(25)18-11-10-15(12-21)27-18;/h2-9,15,18H,10-12,21H2,1H3,(H,22,23,25);1H/t15-,18+;/m1./s1
InChIKeySALOMTNXTZLFMP-CFILVAQYSA-N
MW402.88 g/mol
LogP2.90
Rot. Bonds5

About (2S,5R)-5-(aminomethyl)-N-[1-(4-methoxyphenyl)benzimidazol-2-yl]oxolane-2-carboxamide;hydrochloride

(2S,5R)-5-(aminomethyl)-N-[1-(4-methoxyphenyl)benzimidazol-2-yl]oxolane-2-carboxamide;hydrochloride (PubChem CID 120794651) has the molecular formula C20H23ClN4O3 and a molecular weight of 402.88 g/mol. Its IUPAC name is (2S,5R)-5-(aminomethyl)-N-[1-(4-methoxyphenyl)benzimidazol-2-yl]oxolane-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name(2S,5R)-5-(aminomethyl)-N-[1-(4-methoxyphenyl)benzimidazol-2-yl]oxolane-2-carboxamide;hydrochloride
PubChem CID120794651
Molecular FormulaC20H23ClN4O3
Molecular Weight402.88 g/mol
Exact Mass402.15
IUPAC Name(2S,5R)-5-(aminomethyl)-N-[1-(4-methoxyphenyl)benzimidazol-2-yl]oxolane-2-carboxamide;hydrochloride
SMILESCOc1ccc(-n2c(NC(=O)[C@@H]3CC[C@H](CN)O3)nc3ccccc32)cc1.Cl
InChIInChI=1S/C20H22N4O3.ClH/c1-26-14-8-6-13(7-9-14)24-17-5-3-2-4-16(17)22-20(24)23-19(25)18-11-10-15(12-21)27-18;/h2-9,15,18H,10-12,21H2,1H3,(H,22,23,25);1H/t15-,18+;/m1./s1
InChIKeySALOMTNXTZLFMP-CFILVAQYSA-N
XLogP2.90
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.88
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S,5R)-5-(aminomethyl)-N-[1-(3-ethoxypropyl)benzimidazol-2-yl]oxolane-2-carboxamide;hydrochloride
CID 120791823
(2S,5R)-5-(aminomethyl)-N-[1-(3-ethoxypropyl)benzimidazol-2-yl]oxolane-2-carboxamide
CID 120791824
2-(cyclopropylmethylamino)-N-[1-(4-methoxyphenyl)benzimidazol-2-yl]acetamide;hydrochloride
CID 119800349
(2S,5R)-5-(aminomethyl)-N-[4-(benzimidazol-1-yl)phenyl]oxolane-2-carboxamide;dihydrochloride
CID 120797183
N-[1-(4-methoxyphenyl)benzimidazol-2-yl]-2-pyrrolidin-2-ylacetamide;hydrochloride
CID 119800355
(2R)-N-(1-phenylbenzimidazol-2-yl)-1,4-dioxane-2-carboxamide
CID 94103538
(2S,5R)-5-(aminomethyl)-N-[5-ethyl-4-(4-methoxyphenyl)-1,3-thiazol-2-yl]oxolane-2-carboxamide
CID 120792360
(2S,5R)-5-(aminomethyl)-N-[1-(1-ethylbenzimidazol-2-yl)ethyl]oxolane-2-carboxamide
CID 120799188
5-(aminomethyl)-N-[(1S)-1-(4-methoxyphenyl)ethyl]oxolane-2-carboxamide
CID 81363772
2-(cyclopropylmethylamino)-N-(1-phenylbenzimidazol-2-yl)acetamide;hydrochloride
CID 119732173
(2S,5R)-5-(aminomethyl)-N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]oxolane-2-carboxamide
CID 120783542
(2S,5R)-5-(aminomethyl)-N-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]oxolane-2-carboxamide
CID 120801472

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-(aminomethyl)-N-[1-(4-methoxyphenyl)benzimidazol-2-yl]oxolane-2-carboxamide;hydrochloride?
The IUPAC name of (2S,5R)-5-(aminomethyl)-N-[1-(4-methoxyphenyl)benzimidazol-2-yl]oxolane-2-carboxamide;hydrochloride (CID 120794651) is (2S,5R)-5-(aminomethyl)-N-[1-(4-methoxyphenyl)benzimidazol-2-yl]oxolane-2-carboxamide;hydrochloride.
What is the SMILES notation for (2S,5R)-5-(aminomethyl)-N-[1-(4-methoxyphenyl)benzimidazol-2-yl]oxolane-2-carboxamide;hydrochloride?
The canonical SMILES for (2S,5R)-5-(aminomethyl)-N-[1-(4-methoxyphenyl)benzimidazol-2-yl]oxolane-2-carboxamide;hydrochloride is COc1ccc(-n2c(NC(=O)[C@@H]3CC[C@H](CN)O3)nc3ccccc32)cc1.Cl.
What is the InChIKey of (2S,5R)-5-(aminomethyl)-N-[1-(4-methoxyphenyl)benzimidazol-2-yl]oxolane-2-carboxamide;hydrochloride?
The InChIKey is SALOMTNXTZLFMP-CFILVAQYSA-N. The full InChI is InChI=1S/C20H22N4O3.ClH/c1-26-14-8-6-13(7-9-14)24-17-5-3-2-4-16(17)22-20(24)23-19(25)18-11-10-15(12-21)27-18;/h2-9,15,18H,10-12,21H2,1H3,(H,22,23,25);1H/t15-,18+;/m1./s1.
What are the key properties of (2S,5R)-5-(aminomethyl)-N-[1-(4-methoxyphenyl)benzimidazol-2-yl]oxolane-2-carboxamide;hydrochloride?
(2S,5R)-5-(aminomethyl)-N-[1-(4-methoxyphenyl)benzimidazol-2-yl]oxolane-2-carboxamide;hydrochloride has a molecular weight of 402.88 g/mol, XLogP of 2.90, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-5-(aminomethyl)-N-[1-(4-methoxyphenyl)benzimidazol-2-yl]oxolane-2-carboxamide;hydrochloride is sourced from PubChem (CID 120794651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).