3-(1H-imidazol-5-yl)propyl N-heptan-2-ylcarbamate

C14H25N3O2 — CID 10015825

IUPAC3-(1H-imidazol-5-yl)propyl N-heptan-2-ylcarbamate
SMILESCCCCCC(C)NC(=O)OCCCc1cnc[nH]1
InChIInChI=1S/C14H25N3O2/c1-3-4-5-7-12(2)17-14(18)19-9-6-8-13-10-15-11-16-13/h10-12H,3-9H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyJDUPATOWYGPGEY-UHFFFAOYSA-N
MW267.37 g/mol
LogP3.04
Rot. Bonds9

About 3-(1H-imidazol-5-yl)propyl N-heptan-2-ylcarbamate

3-(1H-imidazol-5-yl)propyl N-heptan-2-ylcarbamate (PubChem CID 10015825) has the molecular formula C14H25N3O2 and a molecular weight of 267.37 g/mol. Its IUPAC name is 3-(1H-imidazol-5-yl)propyl N-heptan-2-ylcarbamate.

Molecular Properties

Compound Name3-(1H-imidazol-5-yl)propyl N-heptan-2-ylcarbamate
PubChem CID10015825
Molecular FormulaC14H25N3O2
Molecular Weight267.37 g/mol
Exact Mass267.19
IUPAC Name3-(1H-imidazol-5-yl)propyl N-heptan-2-ylcarbamate
SMILESCCCCCC(C)NC(=O)OCCCc1cnc[nH]1
InChIInChI=1S/C14H25N3O2/c1-3-4-5-7-12(2)17-14(18)19-9-6-8-13-10-15-11-16-13/h10-12H,3-9H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyJDUPATOWYGPGEY-UHFFFAOYSA-N
XLogP3.04
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.37
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Fub 465
CID 9989449
(R)-3-(1H-imidazol-4-yl)propyl sec-butylcarbamate
CID 10680721
Methyl 3-(1H-Imidazol-5-Yl)Propanoate
CID 565491
(S)-3-(1H-imidazol-4-yl)propyl sec-butylcarbamate
CID 10489384
Cyclohexylmethyl N-[(1R,2R)-2-(3H-imidazol-4-yl)cyclopropyl]carbamate
CID 9860053
Dicyclopropylmethyl-carbamic acid 3-(1H-imidazol-4-yl)-propyl ester;C2H2O4
CID 10978306
3-(1H-imidazol-5-yl)propyl N-(2-methylpentyl)carbamate
CID 10515050
(R)-3-(1H-imidazol-4-yl)propyl heptan-2-ylcarbamate
CID 10515993
(R)-3-(1H-imidazol-4-yl)propyl pentan-2-ylcarbamate
CID 10537958
Ethyl-carbamic acid 3-(1H-imidazol-4-yl)-propyl ester
CID 10679435
(S)-3-(1H-imidazol-4-yl)propyl 2-methylbutylcarbamate
CID 10776393
(R)-3-(1H-imidazol-4-yl)propyl hexan-2-ylcarbamate
CID 10777275

Frequently Asked Questions

What is the IUPAC name of 3-(1H-imidazol-5-yl)propyl N-heptan-2-ylcarbamate?
The IUPAC name of 3-(1H-imidazol-5-yl)propyl N-heptan-2-ylcarbamate (CID 10015825) is 3-(1H-imidazol-5-yl)propyl N-heptan-2-ylcarbamate.
What is the SMILES notation for 3-(1H-imidazol-5-yl)propyl N-heptan-2-ylcarbamate?
The canonical SMILES for 3-(1H-imidazol-5-yl)propyl N-heptan-2-ylcarbamate is CCCCCC(C)NC(=O)OCCCc1cnc[nH]1.
What is the InChIKey of 3-(1H-imidazol-5-yl)propyl N-heptan-2-ylcarbamate?
The InChIKey is JDUPATOWYGPGEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3O2/c1-3-4-5-7-12(2)17-14(18)19-9-6-8-13-10-15-11-16-13/h10-12H,3-9H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 3-(1H-imidazol-5-yl)propyl N-heptan-2-ylcarbamate?
3-(1H-imidazol-5-yl)propyl N-heptan-2-ylcarbamate has a molecular weight of 267.37 g/mol, XLogP of 3.04, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-imidazol-5-yl)propyl N-heptan-2-ylcarbamate is sourced from PubChem (CID 10015825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).