3-(1H-imidazol-5-yl)propyl N-(3-methylbutan-2-yl)carbamate

C12H21N3O2 — CID 10955652

IUPAC3-(1H-imidazol-5-yl)propyl N-(3-methylbutan-2-yl)carbamate
SMILESCC(C)C(C)NC(=O)OCCCc1cnc[nH]1
InChIInChI=1S/C12H21N3O2/c1-9(2)10(3)15-12(16)17-6-4-5-11-7-13-8-14-11/h7-10H,4-6H2,1-3H3,(H,13,14)(H,15,16)
InChIKeyNTPXQKKNHPFURY-UHFFFAOYSA-N
MW239.32 g/mol
LogP2.11
Rot. Bonds6

About 3-(1H-imidazol-5-yl)propyl N-(3-methylbutan-2-yl)carbamate

3-(1H-imidazol-5-yl)propyl N-(3-methylbutan-2-yl)carbamate (PubChem CID 10955652) has the molecular formula C12H21N3O2 and a molecular weight of 239.32 g/mol. Its IUPAC name is 3-(1H-imidazol-5-yl)propyl N-(3-methylbutan-2-yl)carbamate.

Molecular Properties

Compound Name3-(1H-imidazol-5-yl)propyl N-(3-methylbutan-2-yl)carbamate
PubChem CID10955652
Molecular FormulaC12H21N3O2
Molecular Weight239.32 g/mol
Exact Mass239.16
IUPAC Name3-(1H-imidazol-5-yl)propyl N-(3-methylbutan-2-yl)carbamate
SMILESCC(C)C(C)NC(=O)OCCCc1cnc[nH]1
InChIInChI=1S/C12H21N3O2/c1-9(2)10(3)15-12(16)17-6-4-5-11-7-13-8-14-11/h7-10H,4-6H2,1-3H3,(H,13,14)(H,15,16)
InChIKeyNTPXQKKNHPFURY-UHFFFAOYSA-N
XLogP2.11
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 52.11
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
(Z)-but-2-enedioic acid;5-[3-(3-methylbutoxy)propyl]-1H-imidazole
CID 71458153
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

Frequently Asked Questions

What is the IUPAC name of 3-(1H-imidazol-5-yl)propyl N-(3-methylbutan-2-yl)carbamate?
The IUPAC name of 3-(1H-imidazol-5-yl)propyl N-(3-methylbutan-2-yl)carbamate (CID 10955652) is 3-(1H-imidazol-5-yl)propyl N-(3-methylbutan-2-yl)carbamate.
What is the SMILES notation for 3-(1H-imidazol-5-yl)propyl N-(3-methylbutan-2-yl)carbamate?
The canonical SMILES for 3-(1H-imidazol-5-yl)propyl N-(3-methylbutan-2-yl)carbamate is CC(C)C(C)NC(=O)OCCCc1cnc[nH]1.
What is the InChIKey of 3-(1H-imidazol-5-yl)propyl N-(3-methylbutan-2-yl)carbamate?
The InChIKey is NTPXQKKNHPFURY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2/c1-9(2)10(3)15-12(16)17-6-4-5-11-7-13-8-14-11/h7-10H,4-6H2,1-3H3,(H,13,14)(H,15,16).
What are the key properties of 3-(1H-imidazol-5-yl)propyl N-(3-methylbutan-2-yl)carbamate?
3-(1H-imidazol-5-yl)propyl N-(3-methylbutan-2-yl)carbamate has a molecular weight of 239.32 g/mol, XLogP of 2.11, 6 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-(3-methylbutan-2-yl)carbamate is sourced from PubChem (CID 10955652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).