N-[(6-cyclobutyl-5-fluorocyclohexa-1,3-dien-1-yl)methyl]-4-methyl-3-[(4-methylcyclohex-2-en-1-yl)methyl]hept-5-en-1-amine

C27H42FN — CID 123590783

IUPACN-[(6-cyclobutyl-5-fluorocyclohexa-1,3-dien-1-yl)methyl]-4-methyl-3-[(4-methylcyclohex-2-en-1-yl)methyl]hept-5-en-1-amine
SMILESCC=CC(C)C(CCNCC1=CC=CC(F)C1C1CCC1)CC1C=CC(C)CC1
InChIInChI=1S/C27H42FN/c1-4-7-21(3)24(18-22-14-12-20(2)13-15-22)16-17-29-19-25-10-6-11-26(28)27(25)23-8-5-9-23/h4,6-7,10-12,14,20-24,26-27,29H,5,8-9,13,15-19H2,1-3H3
InChIKeyDRZYQHXJLYHMIB-UHFFFAOYSA-N
MW399.64 g/mol
LogP7.04
Rot. Bonds10

About N-[(6-cyclobutyl-5-fluorocyclohexa-1,3-dien-1-yl)methyl]-4-methyl-3-[(4-methylcyclohex-2-en-1-yl)methyl]hept-5-en-1-amine

N-[(6-cyclobutyl-5-fluorocyclohexa-1,3-dien-1-yl)methyl]-4-methyl-3-[(4-methylcyclohex-2-en-1-yl)methyl]hept-5-en-1-amine (PubChem CID 123590783) has the molecular formula C27H42FN and a molecular weight of 399.64 g/mol. Its IUPAC name is N-[(6-cyclobutyl-5-fluorocyclohexa-1,3-dien-1-yl)methyl]-4-methyl-3-[(4-methylcyclohex-2-en-1-yl)methyl]hept-5-en-1-amine.

Molecular Properties

Compound NameN-[(6-cyclobutyl-5-fluorocyclohexa-1,3-dien-1-yl)methyl]-4-methyl-3-[(4-methylcyclohex-2-en-1-yl)methyl]hept-5-en-1-amine
PubChem CID123590783
Molecular FormulaC27H42FN
Molecular Weight399.64 g/mol
Exact Mass399.33
IUPAC NameN-[(6-cyclobutyl-5-fluorocyclohexa-1,3-dien-1-yl)methyl]-4-methyl-3-[(4-methylcyclohex-2-en-1-yl)methyl]hept-5-en-1-amine
SMILESCC=CC(C)C(CCNCC1=CC=CC(F)C1C1CCC1)CC1C=CC(C)CC1
InChIInChI=1S/C27H42FN/c1-4-7-21(3)24(18-22-14-12-20(2)13-15-22)16-17-29-19-25-10-6-11-26(28)27(25)23-8-5-9-23/h4,6-7,10-12,14,20-24,26-27,29H,5,8-9,13,15-19H2,1-3H3
InChIKeyDRZYQHXJLYHMIB-UHFFFAOYSA-N
XLogP7.04
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.64
LogP ≤ 57.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze N-[(6-cyclobutyl-5-fluorocyclohexa-1,3-dien-1-yl)methyl]-4-methyl-3-[(4-methylcyclohex-2-en-1-yl)methyl]hept-5-en-1-amine 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 N-[(6-cyclobutyl-5-fluorocyclohexa-1,3-dien-1-yl)methyl]-4-methyl-3-[(4-methylcyclohex-2-en-1-yl)methyl]hept-5-en-1-amine?
The IUPAC name of N-[(6-cyclobutyl-5-fluorocyclohexa-1,3-dien-1-yl)methyl]-4-methyl-3-[(4-methylcyclohex-2-en-1-yl)methyl]hept-5-en-1-amine (CID 123590783) is N-[(6-cyclobutyl-5-fluorocyclohexa-1,3-dien-1-yl)methyl]-4-methyl-3-[(4-methylcyclohex-2-en-1-yl)methyl]hept-5-en-1-amine.
What is the SMILES notation for N-[(6-cyclobutyl-5-fluorocyclohexa-1,3-dien-1-yl)methyl]-4-methyl-3-[(4-methylcyclohex-2-en-1-yl)methyl]hept-5-en-1-amine?
The canonical SMILES for N-[(6-cyclobutyl-5-fluorocyclohexa-1,3-dien-1-yl)methyl]-4-methyl-3-[(4-methylcyclohex-2-en-1-yl)methyl]hept-5-en-1-amine is CC=CC(C)C(CCNCC1=CC=CC(F)C1C1CCC1)CC1C=CC(C)CC1.
What is the InChIKey of N-[(6-cyclobutyl-5-fluorocyclohexa-1,3-dien-1-yl)methyl]-4-methyl-3-[(4-methylcyclohex-2-en-1-yl)methyl]hept-5-en-1-amine?
The InChIKey is DRZYQHXJLYHMIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42FN/c1-4-7-21(3)24(18-22-14-12-20(2)13-15-22)16-17-29-19-25-10-6-11-26(28)27(25)23-8-5-9-23/h4,6-7,10-12,14,20-24,26-27,29H,5,8-9,13,15-19H2,1-3H3.
What are the key properties of N-[(6-cyclobutyl-5-fluorocyclohexa-1,3-dien-1-yl)methyl]-4-methyl-3-[(4-methylcyclohex-2-en-1-yl)methyl]hept-5-en-1-amine?
N-[(6-cyclobutyl-5-fluorocyclohexa-1,3-dien-1-yl)methyl]-4-methyl-3-[(4-methylcyclohex-2-en-1-yl)methyl]hept-5-en-1-amine has a molecular weight of 399.64 g/mol, XLogP of 7.04, 10 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-cyclobutyl-5-fluorocyclohexa-1,3-dien-1-yl)methyl]-4-methyl-3-[(4-methylcyclohex-2-en-1-yl)methyl]hept-5-en-1-amine is sourced from PubChem (CID 123590783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).