(2S,5R)-5-(aminomethyl)-N-[1-(3-ethoxypropyl)benzimidazol-2-yl]oxolane-2-carboxamide;hydrochloride

C18H27ClN4O3 — CID 120791823

IUPAC(2S,5R)-5-(aminomethyl)-N-[1-(3-ethoxypropyl)benzimidazol-2-yl]oxolane-2-carboxamide;hydrochloride
SMILESCCOCCCn1c(NC(=O)[C@@H]2CC[C@H](CN)O2)nc2ccccc21.Cl
InChIInChI=1S/C18H26N4O3.ClH/c1-2-24-11-5-10-22-15-7-4-3-6-14(15)20-18(22)21-17(23)16-9-8-13(12-19)25-16;/h3-4,6-7,13,16H,2,5,8-12,19H2,1H3,(H,20,21,23);1H/t13-,16+;/m1./s1
InChIKeyCTKZPJVZPVILFX-CACIRBSMSA-N
MW382.89 g/mol
LogP2.33
Rot. Bonds8

About (2S,5R)-5-(aminomethyl)-N-[1-(3-ethoxypropyl)benzimidazol-2-yl]oxolane-2-carboxamide;hydrochloride

(2S,5R)-5-(aminomethyl)-N-[1-(3-ethoxypropyl)benzimidazol-2-yl]oxolane-2-carboxamide;hydrochloride (PubChem CID 120791823) has the molecular formula C18H27ClN4O3 and a molecular weight of 382.89 g/mol. Its IUPAC name is (2S,5R)-5-(aminomethyl)-N-[1-(3-ethoxypropyl)benzimidazol-2-yl]oxolane-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name(2S,5R)-5-(aminomethyl)-N-[1-(3-ethoxypropyl)benzimidazol-2-yl]oxolane-2-carboxamide;hydrochloride
PubChem CID120791823
Molecular FormulaC18H27ClN4O3
Molecular Weight382.89 g/mol
Exact Mass382.18
IUPAC Name(2S,5R)-5-(aminomethyl)-N-[1-(3-ethoxypropyl)benzimidazol-2-yl]oxolane-2-carboxamide;hydrochloride
SMILESCCOCCCn1c(NC(=O)[C@@H]2CC[C@H](CN)O2)nc2ccccc21.Cl
InChIInChI=1S/C18H26N4O3.ClH/c1-2-24-11-5-10-22-15-7-4-3-6-14(15)20-18(22)21-17(23)16-9-8-13(12-19)25-16;/h3-4,6-7,13,16H,2,5,8-12,19H2,1H3,(H,20,21,23);1H/t13-,16+;/m1./s1
InChIKeyCTKZPJVZPVILFX-CACIRBSMSA-N
XLogP2.33
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.89
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S,5R)-5-(aminomethyl)-N-[1-(3-ethoxypropyl)benzimidazol-2-yl]oxolane-2-carboxamide
CID 120791824
(2S,5R)-5-(aminomethyl)-N-[1-(4-methoxyphenyl)benzimidazol-2-yl]oxolane-2-carboxamide;hydrochloride
CID 120794651
3-amino-N-[1-(3-ethoxypropyl)benzimidazol-2-yl]benzamide;hydrochloride
CID 119770789
(2S,5R)-5-(aminomethyl)-N-[1-(1-ethylbenzimidazol-2-yl)ethyl]oxolane-2-carboxamide
CID 120799188
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[1-(3-ethoxypropyl)benzimidazol-2-yl]acetamide
CID 119770786
N-[1-(3-ethoxypropyl)benzimidazol-2-yl]-3-piperidin-4-ylbutanamide;hydrochloride
CID 119770793
2-[(7R)-5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl]-N-[1-(3-ethoxypropyl)benzimidazol-2-yl]acetamide
CID 97029603
(2S,5R)-5-(aminomethyl)-N-(9-ethylcarbazol-3-yl)oxolane-2-carboxamide;hydrochloride
CID 120782901
(2S,5R)-5-(aminomethyl)-N-(2-methylpyrazol-3-yl)oxolane-2-carboxamide
CID 120786012
N-[1-(3-ethoxypropyl)benzimidazol-2-yl]-5-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide
CID 56500209
(2S,5R)-5-(aminomethyl)-N-[4-(benzimidazol-1-yl)phenyl]oxolane-2-carboxamide;dihydrochloride
CID 120797183
N-(1-propylbenzimidazol-2-yl)piperidine-4-carboxamide;hydrochloride
CID 119265083

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-(aminomethyl)-N-[1-(3-ethoxypropyl)benzimidazol-2-yl]oxolane-2-carboxamide;hydrochloride?
The IUPAC name of (2S,5R)-5-(aminomethyl)-N-[1-(3-ethoxypropyl)benzimidazol-2-yl]oxolane-2-carboxamide;hydrochloride (CID 120791823) is (2S,5R)-5-(aminomethyl)-N-[1-(3-ethoxypropyl)benzimidazol-2-yl]oxolane-2-carboxamide;hydrochloride.
What is the SMILES notation for (2S,5R)-5-(aminomethyl)-N-[1-(3-ethoxypropyl)benzimidazol-2-yl]oxolane-2-carboxamide;hydrochloride?
The canonical SMILES for (2S,5R)-5-(aminomethyl)-N-[1-(3-ethoxypropyl)benzimidazol-2-yl]oxolane-2-carboxamide;hydrochloride is CCOCCCn1c(NC(=O)[C@@H]2CC[C@H](CN)O2)nc2ccccc21.Cl.
What is the InChIKey of (2S,5R)-5-(aminomethyl)-N-[1-(3-ethoxypropyl)benzimidazol-2-yl]oxolane-2-carboxamide;hydrochloride?
The InChIKey is CTKZPJVZPVILFX-CACIRBSMSA-N. The full InChI is InChI=1S/C18H26N4O3.ClH/c1-2-24-11-5-10-22-15-7-4-3-6-14(15)20-18(22)21-17(23)16-9-8-13(12-19)25-16;/h3-4,6-7,13,16H,2,5,8-12,19H2,1H3,(H,20,21,23);1H/t13-,16+;/m1./s1.
What are the key properties of (2S,5R)-5-(aminomethyl)-N-[1-(3-ethoxypropyl)benzimidazol-2-yl]oxolane-2-carboxamide;hydrochloride?
(2S,5R)-5-(aminomethyl)-N-[1-(3-ethoxypropyl)benzimidazol-2-yl]oxolane-2-carboxamide;hydrochloride has a molecular weight of 382.89 g/mol, XLogP of 2.33, 8 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-(3-ethoxypropyl)benzimidazol-2-yl]oxolane-2-carboxamide;hydrochloride is sourced from PubChem (CID 120791823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).