[4-[but-3-enyl(2-chloroethyl)amino]cyclohex-3-en-1-yl]-(4-methylcyclohexa-1,3-dien-1-yl)methanone

C20H28ClNO — CID 143986099

IUPAC[4-[but-3-enyl(2-chloroethyl)amino]cyclohex-3-en-1-yl]-(4-methylcyclohexa-1,3-dien-1-yl)methanone
SMILESC=CCCN(CCCl)C1=CCC(C(=O)C2=CC=C(C)CC2)CC1
InChIInChI=1S/C20H28ClNO/c1-3-4-14-22(15-13-21)19-11-9-18(10-12-19)20(23)17-7-5-16(2)6-8-17/h3,5,7,11,18H,1,4,6,8-10,12-15H2,2H3
InChIKeyJSVONTVAPVZXOO-UHFFFAOYSA-N
MW333.90 g/mol
LogP5.02
Rot. Bonds8

About [4-[but-3-enyl(2-chloroethyl)amino]cyclohex-3-en-1-yl]-(4-methylcyclohexa-1,3-dien-1-yl)methanone

[4-[but-3-enyl(2-chloroethyl)amino]cyclohex-3-en-1-yl]-(4-methylcyclohexa-1,3-dien-1-yl)methanone (PubChem CID 143986099) has the molecular formula C20H28ClNO and a molecular weight of 333.90 g/mol. Its IUPAC name is [4-[but-3-enyl(2-chloroethyl)amino]cyclohex-3-en-1-yl]-(4-methylcyclohexa-1,3-dien-1-yl)methanone.

Molecular Properties

Compound Name[4-[but-3-enyl(2-chloroethyl)amino]cyclohex-3-en-1-yl]-(4-methylcyclohexa-1,3-dien-1-yl)methanone
PubChem CID143986099
Molecular FormulaC20H28ClNO
Molecular Weight333.90 g/mol
Exact Mass333.19
IUPAC Name[4-[but-3-enyl(2-chloroethyl)amino]cyclohex-3-en-1-yl]-(4-methylcyclohexa-1,3-dien-1-yl)methanone
SMILESC=CCCN(CCCl)C1=CCC(C(=O)C2=CC=C(C)CC2)CC1
InChIInChI=1S/C20H28ClNO/c1-3-4-14-22(15-13-21)19-11-9-18(10-12-19)20(23)17-7-5-16(2)6-8-17/h3,5,7,11,18H,1,4,6,8-10,12-15H2,2H3
InChIKeyJSVONTVAPVZXOO-UHFFFAOYSA-N
XLogP5.02
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.90
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-Butyl-1-cyclohexa-1,4-dien-1-yl-5-[(5-iodo-2-methylcyclohexa-1,5-dien-1-yl)-propylamino]hex-5-en-1-one
CID 142019991
(2E)-2-ethylidene-1-[(3S,5S)-4-[[(3E)-hepta-1,3-dien-4-yl]-propan-2-ylamino]-3,5-dimethylcyclohexen-1-yl]pentan-1-one
CID 163490391
[5-[Ethyl(methyl)amino]-2-bicyclo[4.1.0]hepta-2,4-dienyl]-[4-[ethyl(methyl)amino]cyclohexa-2,4-dien-1-yl]methanone
CID 164139747

Frequently Asked Questions

What is the IUPAC name of [4-[but-3-enyl(2-chloroethyl)amino]cyclohex-3-en-1-yl]-(4-methylcyclohexa-1,3-dien-1-yl)methanone?
The IUPAC name of [4-[but-3-enyl(2-chloroethyl)amino]cyclohex-3-en-1-yl]-(4-methylcyclohexa-1,3-dien-1-yl)methanone (CID 143986099) is [4-[but-3-enyl(2-chloroethyl)amino]cyclohex-3-en-1-yl]-(4-methylcyclohexa-1,3-dien-1-yl)methanone.
What is the SMILES notation for [4-[but-3-enyl(2-chloroethyl)amino]cyclohex-3-en-1-yl]-(4-methylcyclohexa-1,3-dien-1-yl)methanone?
The canonical SMILES for [4-[but-3-enyl(2-chloroethyl)amino]cyclohex-3-en-1-yl]-(4-methylcyclohexa-1,3-dien-1-yl)methanone is C=CCCN(CCCl)C1=CCC(C(=O)C2=CC=C(C)CC2)CC1.
What is the InChIKey of [4-[but-3-enyl(2-chloroethyl)amino]cyclohex-3-en-1-yl]-(4-methylcyclohexa-1,3-dien-1-yl)methanone?
The InChIKey is JSVONTVAPVZXOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28ClNO/c1-3-4-14-22(15-13-21)19-11-9-18(10-12-19)20(23)17-7-5-16(2)6-8-17/h3,5,7,11,18H,1,4,6,8-10,12-15H2,2H3.
What are the key properties of [4-[but-3-enyl(2-chloroethyl)amino]cyclohex-3-en-1-yl]-(4-methylcyclohexa-1,3-dien-1-yl)methanone?
[4-[but-3-enyl(2-chloroethyl)amino]cyclohex-3-en-1-yl]-(4-methylcyclohexa-1,3-dien-1-yl)methanone has a molecular weight of 333.90 g/mol, XLogP of 5.02, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[but-3-enyl(2-chloroethyl)amino]cyclohex-3-en-1-yl]-(4-methylcyclohexa-1,3-dien-1-yl)methanone is sourced from PubChem (CID 143986099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).