benzyl N-[(3E)-3-(propan-2-ylhydrazinylidene)propyl]carbamate

C14H21N3O2 — CID 54753829

IUPACbenzyl N-[(3E)-3-(propan-2-ylhydrazinylidene)propyl]carbamate
SMILESCC(C)N/N=C/CCNC(=O)OCc1ccccc1
InChIInChI=1S/C14H21N3O2/c1-12(2)17-16-10-6-9-15-14(18)19-11-13-7-4-3-5-8-13/h3-5,7-8,10,12,17H,6,9,11H2,1-2H3,(H,15,18)/b16-10+
InChIKeyJVAFWKCKPQHIFL-MHWRWJLKSA-N
MW263.34 g/mol
LogP2.29
Rot. Bonds7

About benzyl N-[(3E)-3-(propan-2-ylhydrazinylidene)propyl]carbamate

benzyl N-[(3E)-3-(propan-2-ylhydrazinylidene)propyl]carbamate (PubChem CID 54753829) has the molecular formula C14H21N3O2 and a molecular weight of 263.34 g/mol. Its IUPAC name is benzyl N-[(3E)-3-(propan-2-ylhydrazinylidene)propyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(3E)-3-(propan-2-ylhydrazinylidene)propyl]carbamate
PubChem CID54753829
Molecular FormulaC14H21N3O2
Molecular Weight263.34 g/mol
Exact Mass263.16
IUPAC Namebenzyl N-[(3E)-3-(propan-2-ylhydrazinylidene)propyl]carbamate
SMILESCC(C)N/N=C/CCNC(=O)OCc1ccccc1
InChIInChI=1S/C14H21N3O2/c1-12(2)17-16-10-6-9-15-14(18)19-11-13-7-4-3-5-8-13/h3-5,7-8,10,12,17H,6,9,11H2,1-2H3,(H,15,18)/b16-10+
InChIKeyJVAFWKCKPQHIFL-MHWRWJLKSA-N
XLogP2.29
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(3E)-3-(propan-2-ylhydrazinylidene)propyl]carbamate?
The IUPAC name of benzyl N-[(3E)-3-(propan-2-ylhydrazinylidene)propyl]carbamate (CID 54753829) is benzyl N-[(3E)-3-(propan-2-ylhydrazinylidene)propyl]carbamate.
What is the SMILES notation for benzyl N-[(3E)-3-(propan-2-ylhydrazinylidene)propyl]carbamate?
The canonical SMILES for benzyl N-[(3E)-3-(propan-2-ylhydrazinylidene)propyl]carbamate is CC(C)N/N=C/CCNC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[(3E)-3-(propan-2-ylhydrazinylidene)propyl]carbamate?
The InChIKey is JVAFWKCKPQHIFL-MHWRWJLKSA-N. The full InChI is InChI=1S/C14H21N3O2/c1-12(2)17-16-10-6-9-15-14(18)19-11-13-7-4-3-5-8-13/h3-5,7-8,10,12,17H,6,9,11H2,1-2H3,(H,15,18)/b16-10+.
What are the key properties of benzyl N-[(3E)-3-(propan-2-ylhydrazinylidene)propyl]carbamate?
benzyl N-[(3E)-3-(propan-2-ylhydrazinylidene)propyl]carbamate has a molecular weight of 263.34 g/mol, XLogP of 2.29, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(3E)-3-(propan-2-ylhydrazinylidene)propyl]carbamate is sourced from PubChem (CID 54753829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).