3-(1H-imidazol-5-yl)propyl N-benzoylcarbamate

C14H15N3O3 — CID 10802210

IUPAC3-(1H-imidazol-5-yl)propyl N-benzoylcarbamate
SMILESO=C(NC(=O)c1ccccc1)OCCCc1cnc[nH]1
InChIInChI=1S/C14H15N3O3/c18-13(11-5-2-1-3-6-11)17-14(19)20-8-4-7-12-9-15-10-16-12/h1-3,5-6,9-10H,4,7-8H2,(H,15,16)(H,17,18,19)
InChIKeyVDGPAEGNHHHBSY-UHFFFAOYSA-N
MW273.29 g/mol
LogP1.91
Rot. Bonds5

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

3-(1H-imidazol-5-yl)propyl N-benzoylcarbamate (PubChem CID 10802210) has the molecular formula C14H15N3O3 and a molecular weight of 273.29 g/mol. Its IUPAC name is 3-(1H-imidazol-5-yl)propyl N-benzoylcarbamate.

Molecular Properties

Compound Name3-(1H-imidazol-5-yl)propyl N-benzoylcarbamate
PubChem CID10802210
Molecular FormulaC14H15N3O3
Molecular Weight273.29 g/mol
Exact Mass273.11
IUPAC Name3-(1H-imidazol-5-yl)propyl N-benzoylcarbamate
SMILESO=C(NC(=O)c1ccccc1)OCCCc1cnc[nH]1
InChIInChI=1S/C14H15N3O3/c18-13(11-5-2-1-3-6-11)17-14(19)20-8-4-7-12-9-15-10-16-12/h1-3,5-6,9-10H,4,7-8H2,(H,15,16)(H,17,18,19)
InChIKeyVDGPAEGNHHHBSY-UHFFFAOYSA-N
XLogP1.91
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-Benzoylhistidine
CID 100001
Carbamic acid, benzoyl-, 2-(5-methyl-2-nitro-1H-imidazol-1-yl)ethyl ester
CID 1503227
N-[2-(1H-imidazol-5-yl)ethyl]-4-phenylbenzamide
CID 7694012
Phenyl-carbamic acid 3-(1H-imidazol-4-yl)-propyl ester
CID 10060425
(4-Amino-benzyl)-carbamic acid 3-(1H-imidazol-4-yl)-propyl ester
CID 10731042
Benzyl-methyl-carbamic acid 3-(1H-imidazol-4-yl)-propyl ester
CID 10802230
4-Iodo-benzoic acid 3-(1H-imidazol-4-yl)-propyl ester
CID 10808147
(4-Iodo-phenyl)-acetic acid 3-(1H-imidazol-4-yl)-propyl ester
CID 10809147
4-(Trifluoromethyl)phenylcarbamic acid 3-(1H-imidazol-4-yl)propyl ester
CID 10358195
p-Tolyl-carbamic acid 3-(1H-imidazol-4-yl)-propyl ester
CID 10491513
(4-Trifluoromethyl-benzyl)-carbamic acid 3-(1H-imidazol-4-yl)-propyl ester
CID 10520238
(3-Phenyl-propyl)-carbamic acid 3-(1H-imidazol-4-yl)-propyl ester
CID 10541297

Frequently Asked Questions

What is the IUPAC name of 3-(1H-imidazol-5-yl)propyl N-benzoylcarbamate?
The IUPAC name of 3-(1H-imidazol-5-yl)propyl N-benzoylcarbamate (CID 10802210) is 3-(1H-imidazol-5-yl)propyl N-benzoylcarbamate.
What is the SMILES notation for 3-(1H-imidazol-5-yl)propyl N-benzoylcarbamate?
The canonical SMILES for 3-(1H-imidazol-5-yl)propyl N-benzoylcarbamate is O=C(NC(=O)c1ccccc1)OCCCc1cnc[nH]1.
What is the InChIKey of 3-(1H-imidazol-5-yl)propyl N-benzoylcarbamate?
The InChIKey is VDGPAEGNHHHBSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O3/c18-13(11-5-2-1-3-6-11)17-14(19)20-8-4-7-12-9-15-10-16-12/h1-3,5-6,9-10H,4,7-8H2,(H,15,16)(H,17,18,19).
What are the key properties of 3-(1H-imidazol-5-yl)propyl N-benzoylcarbamate?
3-(1H-imidazol-5-yl)propyl N-benzoylcarbamate has a molecular weight of 273.29 g/mol, XLogP of 1.91, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-imidazol-5-yl)propyl N-benzoylcarbamate is sourced from PubChem (CID 10802210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).