(E)-N-[4-tert-butyl-6-(6-fluorocyclohexa-2,4-dien-1-yl)cyclohexa-1,5-dien-1-yl]-N'-(5,8-dimethyl-1,2,5,6,7,8-hexahydronaphthalen-2-yl)prop-1-ene-1,3-diamine

C31H43FN2 — CID 167385561

IUPAC(E)-N-[4-tert-butyl-6-(6-fluorocyclohexa-2,4-dien-1-yl)cyclohexa-1,5-dien-1-yl]-N'-(5,8-dimethyl-1,2,5,6,7,8-hexahydronaphthalen-2-yl)prop-1-ene-1,3-diamine
SMILESCC1CCC(C)C2=C1C=CC(NC/C=C/NC1=CCC(C(C)(C)C)C=C1C1C=CC=CC1F)C2
InChIInChI=1S/C31H43FN2/c1-21-11-12-22(2)27-20-24(14-15-25(21)27)33-17-8-18-34-30-16-13-23(31(3,4)5)19-28(30)26-9-6-7-10-29(26)32/h6-10,14-16,18-19,21-24,26,29,33-34H,11-13,17,20H2,1-5H3/b18-8+
InChIKeyDZPVRCKTTZOUJF-QGMBQPNBSA-N
MW462.70 g/mol
LogP7.33
Rot. Bonds6

About (E)-N-[4-tert-butyl-6-(6-fluorocyclohexa-2,4-dien-1-yl)cyclohexa-1,5-dien-1-yl]-N'-(5,8-dimethyl-1,2,5,6,7,8-hexahydronaphthalen-2-yl)prop-1-ene-1,3-diamine

(E)-N-[4-tert-butyl-6-(6-fluorocyclohexa-2,4-dien-1-yl)cyclohexa-1,5-dien-1-yl]-N'-(5,8-dimethyl-1,2,5,6,7,8-hexahydronaphthalen-2-yl)prop-1-ene-1,3-diamine (PubChem CID 167385561) has the molecular formula C31H43FN2 and a molecular weight of 462.70 g/mol. Its IUPAC name is (E)-N-[4-tert-butyl-6-(6-fluorocyclohexa-2,4-dien-1-yl)cyclohexa-1,5-dien-1-yl]-N'-(5,8-dimethyl-1,2,5,6,7,8-hexahydronaphthalen-2-yl)prop-1-ene-1,3-diamine.

Molecular Properties

Compound Name(E)-N-[4-tert-butyl-6-(6-fluorocyclohexa-2,4-dien-1-yl)cyclohexa-1,5-dien-1-yl]-N'-(5,8-dimethyl-1,2,5,6,7,8-hexahydronaphthalen-2-yl)prop-1-ene-1,3-diamine
PubChem CID167385561
Molecular FormulaC31H43FN2
Molecular Weight462.70 g/mol
Exact Mass462.34
IUPAC Name(E)-N-[4-tert-butyl-6-(6-fluorocyclohexa-2,4-dien-1-yl)cyclohexa-1,5-dien-1-yl]-N'-(5,8-dimethyl-1,2,5,6,7,8-hexahydronaphthalen-2-yl)prop-1-ene-1,3-diamine
SMILESCC1CCC(C)C2=C1C=CC(NC/C=C/NC1=CCC(C(C)(C)C)C=C1C1C=CC=CC1F)C2
InChIInChI=1S/C31H43FN2/c1-21-11-12-22(2)27-20-24(14-15-25(21)27)33-17-8-18-34-30-16-13-23(31(3,4)5)19-28(30)26-9-6-7-10-29(26)32/h6-10,14-16,18-19,21-24,26,29,33-34H,11-13,17,20H2,1-5H3/b18-8+
InChIKeyDZPVRCKTTZOUJF-QGMBQPNBSA-N
XLogP7.33
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.70
LogP ≤ 57.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (E)-N-[4-tert-butyl-6-(6-fluorocyclohexa-2,4-dien-1-yl)cyclohexa-1,5-dien-1-yl]-N'-(5,8-dimethyl-1,2,5,6,7,8-hexahydronaphthalen-2-yl)prop-1-ene-1,3-diamine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-tert-butyl-6-(6-fluorocyclohexa-2,4-dien-1-yl)cyclohexa-1,5-dien-1-yl]-N'-(5,8-dimethyl-1,2,5,6,7,8-hexahydronaphthalen-2-yl)prop-1-ene-1,3-diamine?
The IUPAC name of (E)-N-[4-tert-butyl-6-(6-fluorocyclohexa-2,4-dien-1-yl)cyclohexa-1,5-dien-1-yl]-N'-(5,8-dimethyl-1,2,5,6,7,8-hexahydronaphthalen-2-yl)prop-1-ene-1,3-diamine (CID 167385561) is (E)-N-[4-tert-butyl-6-(6-fluorocyclohexa-2,4-dien-1-yl)cyclohexa-1,5-dien-1-yl]-N'-(5,8-dimethyl-1,2,5,6,7,8-hexahydronaphthalen-2-yl)prop-1-ene-1,3-diamine.
What is the SMILES notation for (E)-N-[4-tert-butyl-6-(6-fluorocyclohexa-2,4-dien-1-yl)cyclohexa-1,5-dien-1-yl]-N'-(5,8-dimethyl-1,2,5,6,7,8-hexahydronaphthalen-2-yl)prop-1-ene-1,3-diamine?
The canonical SMILES for (E)-N-[4-tert-butyl-6-(6-fluorocyclohexa-2,4-dien-1-yl)cyclohexa-1,5-dien-1-yl]-N'-(5,8-dimethyl-1,2,5,6,7,8-hexahydronaphthalen-2-yl)prop-1-ene-1,3-diamine is CC1CCC(C)C2=C1C=CC(NC/C=C/NC1=CCC(C(C)(C)C)C=C1C1C=CC=CC1F)C2.
What is the InChIKey of (E)-N-[4-tert-butyl-6-(6-fluorocyclohexa-2,4-dien-1-yl)cyclohexa-1,5-dien-1-yl]-N'-(5,8-dimethyl-1,2,5,6,7,8-hexahydronaphthalen-2-yl)prop-1-ene-1,3-diamine?
The InChIKey is DZPVRCKTTZOUJF-QGMBQPNBSA-N. The full InChI is InChI=1S/C31H43FN2/c1-21-11-12-22(2)27-20-24(14-15-25(21)27)33-17-8-18-34-30-16-13-23(31(3,4)5)19-28(30)26-9-6-7-10-29(26)32/h6-10,14-16,18-19,21-24,26,29,33-34H,11-13,17,20H2,1-5H3/b18-8+.
What are the key properties of (E)-N-[4-tert-butyl-6-(6-fluorocyclohexa-2,4-dien-1-yl)cyclohexa-1,5-dien-1-yl]-N'-(5,8-dimethyl-1,2,5,6,7,8-hexahydronaphthalen-2-yl)prop-1-ene-1,3-diamine?
(E)-N-[4-tert-butyl-6-(6-fluorocyclohexa-2,4-dien-1-yl)cyclohexa-1,5-dien-1-yl]-N'-(5,8-dimethyl-1,2,5,6,7,8-hexahydronaphthalen-2-yl)prop-1-ene-1,3-diamine has a molecular weight of 462.70 g/mol, XLogP of 7.33, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-tert-butyl-6-(6-fluorocyclohexa-2,4-dien-1-yl)cyclohexa-1,5-dien-1-yl]-N'-(5,8-dimethyl-1,2,5,6,7,8-hexahydronaphthalen-2-yl)prop-1-ene-1,3-diamine is sourced from PubChem (CID 167385561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).