(3-methyl-2-propylpentyl) N-(3-imidazol-1-ylpropyl)carbamate

C16H29N3O2 — CID 127044286

IUPAC(3-methyl-2-propylpentyl) N-(3-imidazol-1-ylpropyl)carbamate
SMILESCCCC(COC(=O)NCCCn1ccnc1)C(C)CC
InChIInChI=1S/C16H29N3O2/c1-4-7-15(14(3)5-2)12-21-16(20)18-8-6-10-19-11-9-17-13-19/h9,11,13-15H,4-8,10,12H2,1-3H3,(H,18,20)
InChIKeyFPURKGUPPKHLQQ-UHFFFAOYSA-N
MW295.43 g/mol
LogP3.46
Rot. Bonds10

About (3-methyl-2-propylpentyl) N-(3-imidazol-1-ylpropyl)carbamate

(3-methyl-2-propylpentyl) N-(3-imidazol-1-ylpropyl)carbamate (PubChem CID 127044286) has the molecular formula C16H29N3O2 and a molecular weight of 295.43 g/mol. Its IUPAC name is (3-methyl-2-propylpentyl) N-(3-imidazol-1-ylpropyl)carbamate.

Molecular Properties

Compound Name(3-methyl-2-propylpentyl) N-(3-imidazol-1-ylpropyl)carbamate
PubChem CID127044286
Molecular FormulaC16H29N3O2
Molecular Weight295.43 g/mol
Exact Mass295.23
IUPAC Name(3-methyl-2-propylpentyl) N-(3-imidazol-1-ylpropyl)carbamate
SMILESCCCC(COC(=O)NCCCn1ccnc1)C(C)CC
InChIInChI=1S/C16H29N3O2/c1-4-7-15(14(3)5-2)12-21-16(20)18-8-6-10-19-11-9-17-13-19/h9,11,13-15H,4-8,10,12H2,1-3H3,(H,18,20)
InChIKeyFPURKGUPPKHLQQ-UHFFFAOYSA-N
XLogP3.46
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.43
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-methyl-2-propylpentyl) N-(3-imidazol-1-ylpropyl)carbamate?
The IUPAC name of (3-methyl-2-propylpentyl) N-(3-imidazol-1-ylpropyl)carbamate (CID 127044286) is (3-methyl-2-propylpentyl) N-(3-imidazol-1-ylpropyl)carbamate.
What is the SMILES notation for (3-methyl-2-propylpentyl) N-(3-imidazol-1-ylpropyl)carbamate?
The canonical SMILES for (3-methyl-2-propylpentyl) N-(3-imidazol-1-ylpropyl)carbamate is CCCC(COC(=O)NCCCn1ccnc1)C(C)CC.
What is the InChIKey of (3-methyl-2-propylpentyl) N-(3-imidazol-1-ylpropyl)carbamate?
The InChIKey is FPURKGUPPKHLQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N3O2/c1-4-7-15(14(3)5-2)12-21-16(20)18-8-6-10-19-11-9-17-13-19/h9,11,13-15H,4-8,10,12H2,1-3H3,(H,18,20).
What are the key properties of (3-methyl-2-propylpentyl) N-(3-imidazol-1-ylpropyl)carbamate?
(3-methyl-2-propylpentyl) N-(3-imidazol-1-ylpropyl)carbamate has a molecular weight of 295.43 g/mol, XLogP of 3.46, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-2-propylpentyl) N-(3-imidazol-1-ylpropyl)carbamate is sourced from PubChem (CID 127044286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).