1-cyclohexa-2,4-dien-1-yl-N'-[3-(cyclohexylmethyl)but-3-en-2-yl]-N-ethenyl-3-fluoropropane-1,3-diamine

C22H35FN2 — CID 175613106

IUPAC1-cyclohexa-2,4-dien-1-yl-N'-[3-(cyclohexylmethyl)but-3-en-2-yl]-N-ethenyl-3-fluoropropane-1,3-diamine
SMILESC=CNC(CC(F)NC(C)C(=C)CC1CCCCC1)C1C=CC=CC1
InChIInChI=1S/C22H35FN2/c1-4-24-21(20-13-9-6-10-14-20)16-22(23)25-18(3)17(2)15-19-11-7-5-8-12-19/h4,6,9-10,13,18-22,24-25H,1-2,5,7-8,11-12,14-16H2,3H3
InChIKeyZRZUYXPTPMUCJU-UHFFFAOYSA-N
MW346.53 g/mol
LogP5.41
Rot. Bonds10

About 1-cyclohexa-2,4-dien-1-yl-N'-[3-(cyclohexylmethyl)but-3-en-2-yl]-N-ethenyl-3-fluoropropane-1,3-diamine

1-cyclohexa-2,4-dien-1-yl-N'-[3-(cyclohexylmethyl)but-3-en-2-yl]-N-ethenyl-3-fluoropropane-1,3-diamine (PubChem CID 175613106) has the molecular formula C22H35FN2 and a molecular weight of 346.53 g/mol. Its IUPAC name is 1-cyclohexa-2,4-dien-1-yl-N'-[3-(cyclohexylmethyl)but-3-en-2-yl]-N-ethenyl-3-fluoropropane-1,3-diamine.

Molecular Properties

Compound Name1-cyclohexa-2,4-dien-1-yl-N'-[3-(cyclohexylmethyl)but-3-en-2-yl]-N-ethenyl-3-fluoropropane-1,3-diamine
PubChem CID175613106
Molecular FormulaC22H35FN2
Molecular Weight346.53 g/mol
Exact Mass346.28
IUPAC Name1-cyclohexa-2,4-dien-1-yl-N'-[3-(cyclohexylmethyl)but-3-en-2-yl]-N-ethenyl-3-fluoropropane-1,3-diamine
SMILESC=CNC(CC(F)NC(C)C(=C)CC1CCCCC1)C1C=CC=CC1
InChIInChI=1S/C22H35FN2/c1-4-24-21(20-13-9-6-10-14-20)16-22(23)25-18(3)17(2)15-19-11-7-5-8-12-19/h4,6,9-10,13,18-22,24-25H,1-2,5,7-8,11-12,14-16H2,3H3
InChIKeyZRZUYXPTPMUCJU-UHFFFAOYSA-N
XLogP5.41
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.53
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexa-2,4-dien-1-yl-N'-[3-(cyclohexylmethyl)but-3-en-2-yl]-N-ethenyl-3-fluoropropane-1,3-diamine?
The IUPAC name of 1-cyclohexa-2,4-dien-1-yl-N'-[3-(cyclohexylmethyl)but-3-en-2-yl]-N-ethenyl-3-fluoropropane-1,3-diamine (CID 175613106) is 1-cyclohexa-2,4-dien-1-yl-N'-[3-(cyclohexylmethyl)but-3-en-2-yl]-N-ethenyl-3-fluoropropane-1,3-diamine.
What is the SMILES notation for 1-cyclohexa-2,4-dien-1-yl-N'-[3-(cyclohexylmethyl)but-3-en-2-yl]-N-ethenyl-3-fluoropropane-1,3-diamine?
The canonical SMILES for 1-cyclohexa-2,4-dien-1-yl-N'-[3-(cyclohexylmethyl)but-3-en-2-yl]-N-ethenyl-3-fluoropropane-1,3-diamine is C=CNC(CC(F)NC(C)C(=C)CC1CCCCC1)C1C=CC=CC1.
What is the InChIKey of 1-cyclohexa-2,4-dien-1-yl-N'-[3-(cyclohexylmethyl)but-3-en-2-yl]-N-ethenyl-3-fluoropropane-1,3-diamine?
The InChIKey is ZRZUYXPTPMUCJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35FN2/c1-4-24-21(20-13-9-6-10-14-20)16-22(23)25-18(3)17(2)15-19-11-7-5-8-12-19/h4,6,9-10,13,18-22,24-25H,1-2,5,7-8,11-12,14-16H2,3H3.
What are the key properties of 1-cyclohexa-2,4-dien-1-yl-N'-[3-(cyclohexylmethyl)but-3-en-2-yl]-N-ethenyl-3-fluoropropane-1,3-diamine?
1-cyclohexa-2,4-dien-1-yl-N'-[3-(cyclohexylmethyl)but-3-en-2-yl]-N-ethenyl-3-fluoropropane-1,3-diamine has a molecular weight of 346.53 g/mol, XLogP of 5.41, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexa-2,4-dien-1-yl-N'-[3-(cyclohexylmethyl)but-3-en-2-yl]-N-ethenyl-3-fluoropropane-1,3-diamine is sourced from PubChem (CID 175613106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).