(2S,5R)-5-(aminomethyl)-N-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]oxolane-2-carboxamide

C21H24N4O2 — CID 120799328

IUPAC(2S,5R)-5-(aminomethyl)-N-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]oxolane-2-carboxamide
SMILESNC[C@H]1CC[C@@H](C(=O)NCc2ccc(Cn3cnc4ccccc43)cc2)O1
InChIInChI=1S/C21H24N4O2/c22-11-17-9-10-20(27-17)21(26)23-12-15-5-7-16(8-6-15)13-25-14-24-18-3-1-2-4-19(18)25/h1-8,14,17,20H,9-13,22H2,(H,23,26)/t17-,20+/m1/s1
InChIKeyZKJQMGPVNXTUCJ-XLIONFOSSA-N
MW364.45 g/mol
LogP2.21
Rot. Bonds6

About (2S,5R)-5-(aminomethyl)-N-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]oxolane-2-carboxamide

(2S,5R)-5-(aminomethyl)-N-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]oxolane-2-carboxamide (PubChem CID 120799328) has the molecular formula C21H24N4O2 and a molecular weight of 364.45 g/mol. Its IUPAC name is (2S,5R)-5-(aminomethyl)-N-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]oxolane-2-carboxamide.

Molecular Properties

Compound Name(2S,5R)-5-(aminomethyl)-N-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]oxolane-2-carboxamide
PubChem CID120799328
Molecular FormulaC21H24N4O2
Molecular Weight364.45 g/mol
Exact Mass364.19
IUPAC Name(2S,5R)-5-(aminomethyl)-N-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]oxolane-2-carboxamide
SMILESNC[C@H]1CC[C@@H](C(=O)NCc2ccc(Cn3cnc4ccccc43)cc2)O1
InChIInChI=1S/C21H24N4O2/c22-11-17-9-10-20(27-17)21(26)23-12-15-5-7-16(8-6-15)13-25-14-24-18-3-1-2-4-19(18)25/h1-8,14,17,20H,9-13,22H2,(H,23,26)/t17-,20+/m1/s1
InChIKeyZKJQMGPVNXTUCJ-XLIONFOSSA-N
XLogP2.21
TPSA82.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-N-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 122081440
(2S,5R)-5-(aminomethyl)-N-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]oxolane-2-carboxamide
CID 120799868
(2S,5R)-5-(aminomethyl)-N-[2-(benzimidazol-1-yl)-1-(4-fluorophenyl)ethyl]oxolane-2-carboxamide
CID 120798252
2-amino-N-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-2-(oxan-4-yl)acetamide
CID 120799330
N-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-3-[(2S)-oxolan-2-yl]propanamide
CID 52514252
(2S,5R)-5-(aminomethyl)-N-[(4-tert-butylphenyl)methyl]oxolane-2-carboxamide
CID 120785936
N-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide;dihydrochloride
CID 119868677
(2S,5R)-5-(aminomethyl)-N-[4-(benzimidazol-1-yl)phenyl]oxolane-2-carboxamide;dihydrochloride
CID 120797183
(2R)-N-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-4,4-difluoropyrrolidine-2-carboxamide
CID 129468678
N-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-1-hydroxycyclobutane-1-carboxamide
CID 99777967
(2S,5R)-5-(aminomethyl)-N-[(4-propan-2-ylphenyl)methyl]oxolane-2-carboxamide;hydrochloride
CID 120786767
1-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-3-butylurea
CID 48915751

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-(aminomethyl)-N-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]oxolane-2-carboxamide?
The IUPAC name of (2S,5R)-5-(aminomethyl)-N-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]oxolane-2-carboxamide (CID 120799328) is (2S,5R)-5-(aminomethyl)-N-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]oxolane-2-carboxamide.
What is the SMILES notation for (2S,5R)-5-(aminomethyl)-N-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]oxolane-2-carboxamide?
The canonical SMILES for (2S,5R)-5-(aminomethyl)-N-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]oxolane-2-carboxamide is NC[C@H]1CC[C@@H](C(=O)NCc2ccc(Cn3cnc4ccccc43)cc2)O1.
What is the InChIKey of (2S,5R)-5-(aminomethyl)-N-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]oxolane-2-carboxamide?
The InChIKey is ZKJQMGPVNXTUCJ-XLIONFOSSA-N. The full InChI is InChI=1S/C21H24N4O2/c22-11-17-9-10-20(27-17)21(26)23-12-15-5-7-16(8-6-15)13-25-14-24-18-3-1-2-4-19(18)25/h1-8,14,17,20H,9-13,22H2,(H,23,26)/t17-,20+/m1/s1.
What are the key properties of (2S,5R)-5-(aminomethyl)-N-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]oxolane-2-carboxamide?
(2S,5R)-5-(aminomethyl)-N-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]oxolane-2-carboxamide has a molecular weight of 364.45 g/mol, XLogP of 2.21, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-5-(aminomethyl)-N-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]oxolane-2-carboxamide is sourced from PubChem (CID 120799328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).