but-1-ene;ethane;methyl N-[2-[(E)-but-1-enyl]phenyl]carbamate

C20H35NO2 — CID 145294176

IUPACbut-1-ene;ethane;methyl N-[2-[(E)-but-1-enyl]phenyl]carbamate
SMILESC=CCC.CC.CC.CC/C=C/c1ccccc1NC(=O)OC
InChIInChI=1S/C12H15NO2.C4H8.2C2H6/c1-3-4-7-10-8-5-6-9-11(10)13-12(14)15-2;1-3-4-2;2*1-2/h4-9H,3H2,1-2H3,(H,13,14);3H,1,4H2,2H3;2*1-2H3/b7-4+;;;
InChIKeyQGOPUUDBIQWQLV-QNEYZHQCSA-N
MW321.51 g/mol
LogP6.92
Rot. Bonds4

About but-1-ene;ethane;methyl N-[2-[(E)-but-1-enyl]phenyl]carbamate

but-1-ene;ethane;methyl N-[2-[(E)-but-1-enyl]phenyl]carbamate (PubChem CID 145294176) has the molecular formula C20H35NO2 and a molecular weight of 321.51 g/mol. Its IUPAC name is but-1-ene;ethane;methyl N-[2-[(E)-but-1-enyl]phenyl]carbamate.

Molecular Properties

Compound Namebut-1-ene;ethane;methyl N-[2-[(E)-but-1-enyl]phenyl]carbamate
PubChem CID145294176
Molecular FormulaC20H35NO2
Molecular Weight321.51 g/mol
Exact Mass321.27
IUPAC Namebut-1-ene;ethane;methyl N-[2-[(E)-but-1-enyl]phenyl]carbamate
SMILESC=CCC.CC.CC.CC/C=C/c1ccccc1NC(=O)OC
InChIInChI=1S/C12H15NO2.C4H8.2C2H6/c1-3-4-7-10-8-5-6-9-11(10)13-12(14)15-2;1-3-4-2;2*1-2/h4-9H,3H2,1-2H3,(H,13,14);3H,1,4H2,2H3;2*1-2H3/b7-4+;;;
InChIKeyQGOPUUDBIQWQLV-QNEYZHQCSA-N
XLogP6.92
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.51
LogP ≤ 56.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze but-1-ene;ethane;methyl N-[2-[(E)-but-1-enyl]phenyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2-but-1-enylphenyl)carbamic acid
CID 163942827
methyl N-[2-[(E)-2-(2-methylphenyl)ethenyl]phenyl]carbamate
CID 20667567
ethyl N-[2-[(1Z)-buta-1,3-dienyl]phenyl]carbamate
CID 54598171
methyl 4-[2-(carbamothioylamino)phenyl]but-3-enoate
CID 170501221
prop-2-enyl 2-(methoxycarbonylamino)benzoate
CID 101058820
phenyl N-[2-[(E)-but-1-enyl]-4-(hydroxymethyl)phenyl]carbamate
CID 118593280
1,2-bis(but-1-enyl)benzene
CID 140975855
N-[2-[(E)-hex-1-enyl]phenyl]acetamide
CID 10998472
methyl (E)-3-[2-(propanoylamino)phenyl]prop-2-enoate
CID 14143898
ethyl 4-(2-acetamidophenyl)but-3-enoate
CID 170796592
methyl N-(2-hydroxyphenyl)carbamate
CID 819280
[2-(3-bromoprop-1-enyl)phenyl]thiourea
CID 169475787

Frequently Asked Questions

What is the IUPAC name of but-1-ene;ethane;methyl N-[2-[(E)-but-1-enyl]phenyl]carbamate?
The IUPAC name of but-1-ene;ethane;methyl N-[2-[(E)-but-1-enyl]phenyl]carbamate (CID 145294176) is but-1-ene;ethane;methyl N-[2-[(E)-but-1-enyl]phenyl]carbamate.
What is the SMILES notation for but-1-ene;ethane;methyl N-[2-[(E)-but-1-enyl]phenyl]carbamate?
The canonical SMILES for but-1-ene;ethane;methyl N-[2-[(E)-but-1-enyl]phenyl]carbamate is C=CCC.CC.CC.CC/C=C/c1ccccc1NC(=O)OC.
What is the InChIKey of but-1-ene;ethane;methyl N-[2-[(E)-but-1-enyl]phenyl]carbamate?
The InChIKey is QGOPUUDBIQWQLV-QNEYZHQCSA-N. The full InChI is InChI=1S/C12H15NO2.C4H8.2C2H6/c1-3-4-7-10-8-5-6-9-11(10)13-12(14)15-2;1-3-4-2;2*1-2/h4-9H,3H2,1-2H3,(H,13,14);3H,1,4H2,2H3;2*1-2H3/b7-4+;;;.
What are the key properties of but-1-ene;ethane;methyl N-[2-[(E)-but-1-enyl]phenyl]carbamate?
but-1-ene;ethane;methyl N-[2-[(E)-but-1-enyl]phenyl]carbamate has a molecular weight of 321.51 g/mol, XLogP of 6.92, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for but-1-ene;ethane;methyl N-[2-[(E)-but-1-enyl]phenyl]carbamate is sourced from PubChem (CID 145294176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).