3-(1H-imidazol-5-yl)propyl N-benzyl-N-methylcarbamate

C15H19N3O2 — CID 10802230

IUPAC3-(1H-imidazol-5-yl)propyl N-benzyl-N-methylcarbamate
SMILESCN(Cc1ccccc1)C(=O)OCCCc1cnc[nH]1
InChIInChI=1S/C15H19N3O2/c1-18(11-13-6-3-2-4-7-13)15(19)20-9-5-8-14-10-16-12-17-14/h2-4,6-7,10,12H,5,8-9,11H2,1H3,(H,16,17)
InChIKeyXWJGYIXBAWQEBW-UHFFFAOYSA-N
MW273.34 g/mol
LogP2.61
Rot. Bonds6

About 3-(1H-imidazol-5-yl)propyl N-benzyl-N-methylcarbamate

3-(1H-imidazol-5-yl)propyl N-benzyl-N-methylcarbamate (PubChem CID 10802230) has the molecular formula C15H19N3O2 and a molecular weight of 273.34 g/mol. Its IUPAC name is 3-(1H-imidazol-5-yl)propyl N-benzyl-N-methylcarbamate.

Molecular Properties

Compound Name3-(1H-imidazol-5-yl)propyl N-benzyl-N-methylcarbamate
PubChem CID10802230
Molecular FormulaC15H19N3O2
Molecular Weight273.34 g/mol
Exact Mass273.15
IUPAC Name3-(1H-imidazol-5-yl)propyl N-benzyl-N-methylcarbamate
SMILESCN(Cc1ccccc1)C(=O)OCCCc1cnc[nH]1
InChIInChI=1S/C15H19N3O2/c1-18(11-13-6-3-2-4-7-13)15(19)20-9-5-8-14-10-16-12-17-14/h2-4,6-7,10,12H,5,8-9,11H2,1H3,(H,16,17)
InChIKeyXWJGYIXBAWQEBW-UHFFFAOYSA-N
XLogP2.61
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-2-(benzylamino)-3-(1H-imidazol-4-yl)propanoate
CID 7017202
Methyl 3-(1-Benzyl-1H-imidazol-5-yl)-propanoate
CID 14535954
Phenyl-carbamic acid 3-(1H-imidazol-4-yl)-propyl ester
CID 10060425
(4-Iodo-phenyl)-carbamic acid 3-(1H-imidazol-4-yl)-propyl ester
CID 10474353
(4-Fluoro-phenyl)-carbamic acid 3-(1H-imidazol-4-yl)-propyl ester
CID 10611565
(4-Amino-benzyl)-carbamic acid 3-(1H-imidazol-4-yl)-propyl ester
CID 10731042
2-[[2-[[(2s)-3-(3h-Imidazol-4-Yl)-1-Methoxy-1-Oxo-Propan-2-Yl]amino]-2-Oxo-Ethyl]-(Phenylmethyl)amino]ethanoic Acid
CID 53378106
butyl N-[2-[5-[4-(2-methylpropyl)phenyl]-1H-imidazol-2-yl]ethyl]carbamate
CID 9902686
butyl N-[2-[5-(4-ethylphenyl)-1H-imidazol-2-yl]ethyl]carbamate
CID 9944729
(4-Chloro-phenyl)-carbamic acid 3-(1H-imidazol-4-yl)-propyl ester
CID 10062176
butyl N-[2-[5-(4-propylphenyl)-1H-imidazol-2-yl]ethyl]carbamate
CID 10268393
4-(Trifluoromethyl)phenylcarbamic acid 3-(1H-imidazol-4-yl)propyl ester
CID 10358195

Frequently Asked Questions

What is the IUPAC name of 3-(1H-imidazol-5-yl)propyl N-benzyl-N-methylcarbamate?
The IUPAC name of 3-(1H-imidazol-5-yl)propyl N-benzyl-N-methylcarbamate (CID 10802230) is 3-(1H-imidazol-5-yl)propyl N-benzyl-N-methylcarbamate.
What is the SMILES notation for 3-(1H-imidazol-5-yl)propyl N-benzyl-N-methylcarbamate?
The canonical SMILES for 3-(1H-imidazol-5-yl)propyl N-benzyl-N-methylcarbamate is CN(Cc1ccccc1)C(=O)OCCCc1cnc[nH]1.
What is the InChIKey of 3-(1H-imidazol-5-yl)propyl N-benzyl-N-methylcarbamate?
The InChIKey is XWJGYIXBAWQEBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2/c1-18(11-13-6-3-2-4-7-13)15(19)20-9-5-8-14-10-16-12-17-14/h2-4,6-7,10,12H,5,8-9,11H2,1H3,(H,16,17).
What are the key properties of 3-(1H-imidazol-5-yl)propyl N-benzyl-N-methylcarbamate?
3-(1H-imidazol-5-yl)propyl N-benzyl-N-methylcarbamate has a molecular weight of 273.34 g/mol, XLogP of 2.61, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-imidazol-5-yl)propyl N-benzyl-N-methylcarbamate is sourced from PubChem (CID 10802230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).