benzyl N-[4-(3-methylimidazol-4-yl)but-3-enyl]carbamate

C16H19N3O2 — CID 170493420

IUPACbenzyl N-[4-(3-methylimidazol-4-yl)but-3-enyl]carbamate
SMILESCn1cncc1C=CCCNC(=O)OCc1ccccc1
InChIInChI=1S/C16H19N3O2/c1-19-13-17-11-15(19)9-5-6-10-18-16(20)21-12-14-7-3-2-4-8-14/h2-5,7-9,11,13H,6,10,12H2,1H3,(H,18,20)
InChIKeyMJTDKUPEAIPVIK-UHFFFAOYSA-N
MW285.35 g/mol
LogP2.75
Rot. Bonds6

About benzyl N-[4-(3-methylimidazol-4-yl)but-3-enyl]carbamate

benzyl N-[4-(3-methylimidazol-4-yl)but-3-enyl]carbamate (PubChem CID 170493420) has the molecular formula C16H19N3O2 and a molecular weight of 285.35 g/mol. Its IUPAC name is benzyl N-[4-(3-methylimidazol-4-yl)but-3-enyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-(3-methylimidazol-4-yl)but-3-enyl]carbamate
PubChem CID170493420
Molecular FormulaC16H19N3O2
Molecular Weight285.35 g/mol
Exact Mass285.15
IUPAC Namebenzyl N-[4-(3-methylimidazol-4-yl)but-3-enyl]carbamate
SMILESCn1cncc1C=CCCNC(=O)OCc1ccccc1
InChIInChI=1S/C16H19N3O2/c1-19-13-17-11-15(19)9-5-6-10-18-16(20)21-12-14-7-3-2-4-8-14/h2-5,7-9,11,13H,6,10,12H2,1H3,(H,18,20)
InChIKeyMJTDKUPEAIPVIK-UHFFFAOYSA-N
XLogP2.75
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.35
LogP ≤ 52.75
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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Related Compounds

benzyl N-[4-(6-chloroimidazo[1,2-b]pyridazin-3-yl)but-3-enyl]carbamate
CID 170494259
benzyl N-[4-(3,5-dimethyl-2-pyridinyl)but-3-enyl]carbamate
CID 170493753
benzyl N-[4-(1-ethylpyrazol-4-yl)but-3-enyl]carbamate
CID 170493464
benzyl N-[4-(2-chloropyrimidin-5-yl)but-3-enyl]carbamate
CID 170493456
benzyl N-[4-[2-(dimethylamino)pyrimidin-5-yl]but-3-enyl]carbamate
CID 170494153
methyl 5-[4-(phenylmethoxycarbonylamino)but-1-enyl]pyrimidine-2-carboxylate
CID 170494391
benzyl N-[4-[2-(2-oxopropyl)phenyl]but-3-enyl]carbamate
CID 170494360
benzyl N-[4-(6-acetyl-3-pyridinyl)but-3-enyl]carbamate
CID 170494132
benzyl N-[4-(4-chloro-3-pyridinyl)but-3-enyl]carbamate
CID 170493492
benzyl N-[4-(4-chloropyrimidin-5-yl)but-3-enyl]carbamate
CID 170493458
benzyl N-[4-(6-formyl-3-pyridinyl)but-3-enyl]carbamate
CID 170493789
benzyl N-[4-(4-propylphenyl)but-3-enyl]carbamate
CID 170493851

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-(3-methylimidazol-4-yl)but-3-enyl]carbamate?
The IUPAC name of benzyl N-[4-(3-methylimidazol-4-yl)but-3-enyl]carbamate (CID 170493420) is benzyl N-[4-(3-methylimidazol-4-yl)but-3-enyl]carbamate.
What is the SMILES notation for benzyl N-[4-(3-methylimidazol-4-yl)but-3-enyl]carbamate?
The canonical SMILES for benzyl N-[4-(3-methylimidazol-4-yl)but-3-enyl]carbamate is Cn1cncc1C=CCCNC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[4-(3-methylimidazol-4-yl)but-3-enyl]carbamate?
The InChIKey is MJTDKUPEAIPVIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2/c1-19-13-17-11-15(19)9-5-6-10-18-16(20)21-12-14-7-3-2-4-8-14/h2-5,7-9,11,13H,6,10,12H2,1H3,(H,18,20).
What are the key properties of benzyl N-[4-(3-methylimidazol-4-yl)but-3-enyl]carbamate?
benzyl N-[4-(3-methylimidazol-4-yl)but-3-enyl]carbamate has a molecular weight of 285.35 g/mol, XLogP of 2.75, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-(3-methylimidazol-4-yl)but-3-enyl]carbamate is sourced from PubChem (CID 170493420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).