2-[(2S,5R)-5-(aminomethyl)-1-methylpyrrolidin-2-yl]-N-[3-(6-chloro-1H-benzimidazol-2-yl)propyl]acetamide

C18H26ClN5O — CID 166618219

IUPAC2-[(2S,5R)-5-(aminomethyl)-1-methylpyrrolidin-2-yl]-N-[3-(6-chloro-1H-benzimidazol-2-yl)propyl]acetamide
SMILESCN1[C@@H](CN)CC[C@H]1CC(=O)NCCCc1nc2ccc(Cl)cc2[nH]1
InChIInChI=1S/C18H26ClN5O/c1-24-13(5-6-14(24)11-20)10-18(25)21-8-2-3-17-22-15-7-4-12(19)9-16(15)23-17/h4,7,9,13-14H,2-3,5-6,8,10-11,20H2,1H3,(H,21,25)(H,22,23)/t13-,14+/m0/s1
InChIKeyMORDWMIGXFMXKB-UONOGXRCSA-N
MW363.89 g/mol
LogP2.08
Rot. Bonds7

About 2-[(2S,5R)-5-(aminomethyl)-1-methylpyrrolidin-2-yl]-N-[3-(6-chloro-1H-benzimidazol-2-yl)propyl]acetamide

2-[(2S,5R)-5-(aminomethyl)-1-methylpyrrolidin-2-yl]-N-[3-(6-chloro-1H-benzimidazol-2-yl)propyl]acetamide (PubChem CID 166618219) has the molecular formula C18H26ClN5O and a molecular weight of 363.89 g/mol. Its IUPAC name is 2-[(2S,5R)-5-(aminomethyl)-1-methylpyrrolidin-2-yl]-N-[3-(6-chloro-1H-benzimidazol-2-yl)propyl]acetamide.

Molecular Properties

Compound Name2-[(2S,5R)-5-(aminomethyl)-1-methylpyrrolidin-2-yl]-N-[3-(6-chloro-1H-benzimidazol-2-yl)propyl]acetamide
PubChem CID166618219
Molecular FormulaC18H26ClN5O
Molecular Weight363.89 g/mol
Exact Mass363.18
IUPAC Name2-[(2S,5R)-5-(aminomethyl)-1-methylpyrrolidin-2-yl]-N-[3-(6-chloro-1H-benzimidazol-2-yl)propyl]acetamide
SMILESCN1[C@@H](CN)CC[C@H]1CC(=O)NCCCc1nc2ccc(Cl)cc2[nH]1
InChIInChI=1S/C18H26ClN5O/c1-24-13(5-6-14(24)11-20)10-18(25)21-8-2-3-17-22-15-7-4-12(19)9-16(15)23-17/h4,7,9,13-14H,2-3,5-6,8,10-11,20H2,1H3,(H,21,25)(H,22,23)/t13-,14+/m0/s1
InChIKeyMORDWMIGXFMXKB-UONOGXRCSA-N
XLogP2.08
TPSA87.04 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.89
LogP ≤ 52.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,5R)-5-(aminomethyl)-1-methylpyrrolidin-2-yl]-N-[3-(6-chloro-1H-benzimidazol-2-yl)propyl]acetamide?
The IUPAC name of 2-[(2S,5R)-5-(aminomethyl)-1-methylpyrrolidin-2-yl]-N-[3-(6-chloro-1H-benzimidazol-2-yl)propyl]acetamide (CID 166618219) is 2-[(2S,5R)-5-(aminomethyl)-1-methylpyrrolidin-2-yl]-N-[3-(6-chloro-1H-benzimidazol-2-yl)propyl]acetamide.
What is the SMILES notation for 2-[(2S,5R)-5-(aminomethyl)-1-methylpyrrolidin-2-yl]-N-[3-(6-chloro-1H-benzimidazol-2-yl)propyl]acetamide?
The canonical SMILES for 2-[(2S,5R)-5-(aminomethyl)-1-methylpyrrolidin-2-yl]-N-[3-(6-chloro-1H-benzimidazol-2-yl)propyl]acetamide is CN1[C@@H](CN)CC[C@H]1CC(=O)NCCCc1nc2ccc(Cl)cc2[nH]1.
What is the InChIKey of 2-[(2S,5R)-5-(aminomethyl)-1-methylpyrrolidin-2-yl]-N-[3-(6-chloro-1H-benzimidazol-2-yl)propyl]acetamide?
The InChIKey is MORDWMIGXFMXKB-UONOGXRCSA-N. The full InChI is InChI=1S/C18H26ClN5O/c1-24-13(5-6-14(24)11-20)10-18(25)21-8-2-3-17-22-15-7-4-12(19)9-16(15)23-17/h4,7,9,13-14H,2-3,5-6,8,10-11,20H2,1H3,(H,21,25)(H,22,23)/t13-,14+/m0/s1.
What are the key properties of 2-[(2S,5R)-5-(aminomethyl)-1-methylpyrrolidin-2-yl]-N-[3-(6-chloro-1H-benzimidazol-2-yl)propyl]acetamide?
2-[(2S,5R)-5-(aminomethyl)-1-methylpyrrolidin-2-yl]-N-[3-(6-chloro-1H-benzimidazol-2-yl)propyl]acetamide has a molecular weight of 363.89 g/mol, XLogP of 2.08, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,5R)-5-(aminomethyl)-1-methylpyrrolidin-2-yl]-N-[3-(6-chloro-1H-benzimidazol-2-yl)propyl]acetamide is sourced from PubChem (CID 166618219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).