benzyl N-[3-(4,7-dimethoxy-1H-benzimidazol-2-yl)propyl]-N-methylcarbamate

C21H25N3O4 — CID 66900591

IUPACbenzyl N-[3-(4,7-dimethoxy-1H-benzimidazol-2-yl)propyl]-N-methylcarbamate
SMILESCOc1ccc(OC)c2[nH]c(CCCN(C)C(=O)OCc3ccccc3)nc12
InChIInChI=1S/C21H25N3O4/c1-24(21(25)28-14-15-8-5-4-6-9-15)13-7-10-18-22-19-16(26-2)11-12-17(27-3)20(19)23-18/h4-6,8-9,11-12H,7,10,13-14H2,1-3H3,(H,22,23)
InChIKeyKOPVQVSPLORKAJ-UHFFFAOYSA-N
MW383.45 g/mol
LogP3.78
Rot. Bonds8

About benzyl N-[3-(4,7-dimethoxy-1H-benzimidazol-2-yl)propyl]-N-methylcarbamate

benzyl N-[3-(4,7-dimethoxy-1H-benzimidazol-2-yl)propyl]-N-methylcarbamate (PubChem CID 66900591) has the molecular formula C21H25N3O4 and a molecular weight of 383.45 g/mol. Its IUPAC name is benzyl N-[3-(4,7-dimethoxy-1H-benzimidazol-2-yl)propyl]-N-methylcarbamate.

Molecular Properties

Compound Namebenzyl N-[3-(4,7-dimethoxy-1H-benzimidazol-2-yl)propyl]-N-methylcarbamate
PubChem CID66900591
Molecular FormulaC21H25N3O4
Molecular Weight383.45 g/mol
Exact Mass383.18
IUPAC Namebenzyl N-[3-(4,7-dimethoxy-1H-benzimidazol-2-yl)propyl]-N-methylcarbamate
SMILESCOc1ccc(OC)c2[nH]c(CCCN(C)C(=O)OCc3ccccc3)nc12
InChIInChI=1S/C21H25N3O4/c1-24(21(25)28-14-15-8-5-4-6-9-15)13-7-10-18-22-19-16(26-2)11-12-17(27-3)20(19)23-18/h4-6,8-9,11-12H,7,10,13-14H2,1-3H3,(H,22,23)
InChIKeyKOPVQVSPLORKAJ-UHFFFAOYSA-N
XLogP3.78
TPSA76.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 5-[methyl(phenylmethoxycarbonyl)amino]pentanoate
CID 139381333
benzyl N-methyl-N-(5-oxopentyl)carbamate
CID 86722745
benzyl N-(3-chlorosulfonylpropyl)-N-methylcarbamate
CID 84715697
6-[methyl(phenylmethoxycarbonyl)amino]-2-sulfanylcarbonylhexanoic acid
CID 87797194
[(1S,2R,4R)-2-[2-[3-(4,7-dimethoxy-1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-5-phenyl-2-bicyclo[2.2.2]oct-5-enyl] 2-methylpropanoate
CID 90813318
benzyl N-(3-chloro-3-oxopropyl)-N-methylcarbamate
CID 58137041
(1S,2S,4S)-2-[2-[3-(4,7-dimethoxy-1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-5-phenylbicyclo[2.2.2]oct-5-en-2-ol
CID 66877125
benzyl N-[2-[(3-chloro-2,2-dimethyl-3-oxopropanoyl)-methylamino]ethyl]-N-methylcarbamate
CID 59256379
benzyl N-(3-aminopropyl)-N-[4-[3-[bis(3-phenylpropyl)amino]propyl-phenylmethoxycarbonylamino]butyl]carbamate
CID 102016022
2-ethyl-4,7-dimethoxy-1H-benzimidazole
CID 67341831
benzyl N-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]-N-methylcarbamate
CID 124622715
(1S,5R,6S)-6-[2-[3-(4,7-dimethoxy-1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-8-phenylbicyclo[3.2.2]non-8-en-6-ol
CID 25142060

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-(4,7-dimethoxy-1H-benzimidazol-2-yl)propyl]-N-methylcarbamate?
The IUPAC name of benzyl N-[3-(4,7-dimethoxy-1H-benzimidazol-2-yl)propyl]-N-methylcarbamate (CID 66900591) is benzyl N-[3-(4,7-dimethoxy-1H-benzimidazol-2-yl)propyl]-N-methylcarbamate.
What is the SMILES notation for benzyl N-[3-(4,7-dimethoxy-1H-benzimidazol-2-yl)propyl]-N-methylcarbamate?
The canonical SMILES for benzyl N-[3-(4,7-dimethoxy-1H-benzimidazol-2-yl)propyl]-N-methylcarbamate is COc1ccc(OC)c2[nH]c(CCCN(C)C(=O)OCc3ccccc3)nc12.
What is the InChIKey of benzyl N-[3-(4,7-dimethoxy-1H-benzimidazol-2-yl)propyl]-N-methylcarbamate?
The InChIKey is KOPVQVSPLORKAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4/c1-24(21(25)28-14-15-8-5-4-6-9-15)13-7-10-18-22-19-16(26-2)11-12-17(27-3)20(19)23-18/h4-6,8-9,11-12H,7,10,13-14H2,1-3H3,(H,22,23).
What are the key properties of benzyl N-[3-(4,7-dimethoxy-1H-benzimidazol-2-yl)propyl]-N-methylcarbamate?
benzyl N-[3-(4,7-dimethoxy-1H-benzimidazol-2-yl)propyl]-N-methylcarbamate has a molecular weight of 383.45 g/mol, XLogP of 3.78, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3-(4,7-dimethoxy-1H-benzimidazol-2-yl)propyl]-N-methylcarbamate is sourced from PubChem (CID 66900591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).