methyl N-[1-(5-aminopentylcarbamoyl)benzimidazol-2-yl]carbamate

C15H21N5O3 — CID 70848441

IUPACmethyl N-[1-(5-aminopentylcarbamoyl)benzimidazol-2-yl]carbamate
SMILESCOC(=O)Nc1nc2ccccc2n1C(=O)NCCCCCN
InChIInChI=1S/C15H21N5O3/c1-23-15(22)19-13-18-11-7-3-4-8-12(11)20(13)14(21)17-10-6-2-5-9-16/h3-4,7-8H,2,5-6,9-10,16H2,1H3,(H,17,21)(H,18,19,22)
InChIKeyAIZDKNTXHNHCPR-UHFFFAOYSA-N
MW319.37 g/mol
LogP1.90
Rot. Bonds6

About methyl N-[1-(5-aminopentylcarbamoyl)benzimidazol-2-yl]carbamate

methyl N-[1-(5-aminopentylcarbamoyl)benzimidazol-2-yl]carbamate (PubChem CID 70848441) has the molecular formula C15H21N5O3 and a molecular weight of 319.37 g/mol. Its IUPAC name is methyl N-[1-(5-aminopentylcarbamoyl)benzimidazol-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[1-(5-aminopentylcarbamoyl)benzimidazol-2-yl]carbamate
PubChem CID70848441
Molecular FormulaC15H21N5O3
Molecular Weight319.37 g/mol
Exact Mass319.16
IUPAC Namemethyl N-[1-(5-aminopentylcarbamoyl)benzimidazol-2-yl]carbamate
SMILESCOC(=O)Nc1nc2ccccc2n1C(=O)NCCCCCN
InChIInChI=1S/C15H21N5O3/c1-23-15(22)19-13-18-11-7-3-4-8-12(11)20(13)14(21)17-10-6-2-5-9-16/h3-4,7-8H,2,5-6,9-10,16H2,1H3,(H,17,21)(H,18,19,22)
InChIKeyAIZDKNTXHNHCPR-UHFFFAOYSA-N
XLogP1.90
TPSA111.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.37
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[[2-(methoxycarbonylamino)benzimidazole-1-carbonyl]amino]acetate
CID 139224349
ethyl 2-(methoxycarbonylamino)benzimidazole-1-carboxylate
CID 640772
1-ethoxyethyl N-[1-(butylcarbamoyl)benzimidazol-2-yl]carbamate
CID 18948009
ethyl N-[[2-(ethoxycarbonylcarbamothioylamino)phenyl]carbamothioyl]carbamate;methyl N-(1H-benzimidazol-2-yl)carbamate;methyl N-[1-(butylcarbamoyl)benzimidazol-2-yl]carbamate
CID 87339867
1-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one;methyl N-[1-(butylcarbamoyl)benzimidazol-2-yl]carbamate
CID 67762400
N-butyl-2-methylbenzimidazole-1-carboxamide carbamate
CID 19876932
7-amino-N-(1-ethylbenzimidazol-2-yl)heptanamide
CID 119678504
N-butyl-2-methylsulfanylbenzimidazole-1-carboxamide
CID 5096202
N-[1-(hexylcarbamoyl)benzimidazol-2-yl]-N-methylcarbamate
CID 57376670
(3,4-dimethylphenyl) 2-(methoxycarbonylamino)benzimidazole-1-carboximidate
CID 54558121
methyl N-[5-methyl-1-(methylcarbamoyl)benzimidazol-2-yl]carbamate
CID 18948025
2-amino-N-ethylbenzimidazole-1-carboxamide
CID 12526522

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-(5-aminopentylcarbamoyl)benzimidazol-2-yl]carbamate?
The IUPAC name of methyl N-[1-(5-aminopentylcarbamoyl)benzimidazol-2-yl]carbamate (CID 70848441) is methyl N-[1-(5-aminopentylcarbamoyl)benzimidazol-2-yl]carbamate.
What is the SMILES notation for methyl N-[1-(5-aminopentylcarbamoyl)benzimidazol-2-yl]carbamate?
The canonical SMILES for methyl N-[1-(5-aminopentylcarbamoyl)benzimidazol-2-yl]carbamate is COC(=O)Nc1nc2ccccc2n1C(=O)NCCCCCN.
What is the InChIKey of methyl N-[1-(5-aminopentylcarbamoyl)benzimidazol-2-yl]carbamate?
The InChIKey is AIZDKNTXHNHCPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N5O3/c1-23-15(22)19-13-18-11-7-3-4-8-12(11)20(13)14(21)17-10-6-2-5-9-16/h3-4,7-8H,2,5-6,9-10,16H2,1H3,(H,17,21)(H,18,19,22).
What are the key properties of methyl N-[1-(5-aminopentylcarbamoyl)benzimidazol-2-yl]carbamate?
methyl N-[1-(5-aminopentylcarbamoyl)benzimidazol-2-yl]carbamate has a molecular weight of 319.37 g/mol, XLogP of 1.90, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[1-(5-aminopentylcarbamoyl)benzimidazol-2-yl]carbamate is sourced from PubChem (CID 70848441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).