3-N-benzyl-1-N-ethenyl-2-ethyl-4-fluoro-1-N-[(6-methylcyclohexa-1,3,4-trien-1-yl)methyl]butane-1,3-diamine

C23H31FN2 — CID 142196200

IUPAC3-N-benzyl-1-N-ethenyl-2-ethyl-4-fluoro-1-N-[(6-methylcyclohexa-1,3,4-trien-1-yl)methyl]butane-1,3-diamine
SMILESC=CN(CC1=CC=C=CC1C)CC(CC)C(CF)NCc1ccccc1
InChIInChI=1S/C23H31FN2/c1-4-21(23(15-24)25-16-20-12-7-6-8-13-20)17-26(5-2)18-22-14-10-9-11-19(22)3/h5-8,10-14,19,21,23,25H,2,4,15-18H2,1,3H3
InChIKeyOLBLRPGZYMSCLO-UHFFFAOYSA-N
MW354.51 g/mol
LogP4.87
Rot. Bonds11

About 3-N-benzyl-1-N-ethenyl-2-ethyl-4-fluoro-1-N-[(6-methylcyclohexa-1,3,4-trien-1-yl)methyl]butane-1,3-diamine

3-N-benzyl-1-N-ethenyl-2-ethyl-4-fluoro-1-N-[(6-methylcyclohexa-1,3,4-trien-1-yl)methyl]butane-1,3-diamine (PubChem CID 142196200) has the molecular formula C23H31FN2 and a molecular weight of 354.51 g/mol. Its IUPAC name is 3-N-benzyl-1-N-ethenyl-2-ethyl-4-fluoro-1-N-[(6-methylcyclohexa-1,3,4-trien-1-yl)methyl]butane-1,3-diamine.

Molecular Properties

Compound Name3-N-benzyl-1-N-ethenyl-2-ethyl-4-fluoro-1-N-[(6-methylcyclohexa-1,3,4-trien-1-yl)methyl]butane-1,3-diamine
PubChem CID142196200
Molecular FormulaC23H31FN2
Molecular Weight354.51 g/mol
Exact Mass354.25
IUPAC Name3-N-benzyl-1-N-ethenyl-2-ethyl-4-fluoro-1-N-[(6-methylcyclohexa-1,3,4-trien-1-yl)methyl]butane-1,3-diamine
SMILESC=CN(CC1=CC=C=CC1C)CC(CC)C(CF)NCc1ccccc1
InChIInChI=1S/C23H31FN2/c1-4-21(23(15-24)25-16-20-12-7-6-8-13-20)17-26(5-2)18-22-14-10-9-11-19(22)3/h5-8,10-14,19,21,23,25H,2,4,15-18H2,1,3H3
InChIKeyOLBLRPGZYMSCLO-UHFFFAOYSA-N
XLogP4.87
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.51
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-N-benzyl-1-N-ethenyl-2-ethyl-4-fluoro-1-N-[(6-methylcyclohexa-1,3,4-trien-1-yl)methyl]butane-1,3-diamine?
The IUPAC name of 3-N-benzyl-1-N-ethenyl-2-ethyl-4-fluoro-1-N-[(6-methylcyclohexa-1,3,4-trien-1-yl)methyl]butane-1,3-diamine (CID 142196200) is 3-N-benzyl-1-N-ethenyl-2-ethyl-4-fluoro-1-N-[(6-methylcyclohexa-1,3,4-trien-1-yl)methyl]butane-1,3-diamine.
What is the SMILES notation for 3-N-benzyl-1-N-ethenyl-2-ethyl-4-fluoro-1-N-[(6-methylcyclohexa-1,3,4-trien-1-yl)methyl]butane-1,3-diamine?
The canonical SMILES for 3-N-benzyl-1-N-ethenyl-2-ethyl-4-fluoro-1-N-[(6-methylcyclohexa-1,3,4-trien-1-yl)methyl]butane-1,3-diamine is C=CN(CC1=CC=C=CC1C)CC(CC)C(CF)NCc1ccccc1.
What is the InChIKey of 3-N-benzyl-1-N-ethenyl-2-ethyl-4-fluoro-1-N-[(6-methylcyclohexa-1,3,4-trien-1-yl)methyl]butane-1,3-diamine?
The InChIKey is OLBLRPGZYMSCLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31FN2/c1-4-21(23(15-24)25-16-20-12-7-6-8-13-20)17-26(5-2)18-22-14-10-9-11-19(22)3/h5-8,10-14,19,21,23,25H,2,4,15-18H2,1,3H3.
What are the key properties of 3-N-benzyl-1-N-ethenyl-2-ethyl-4-fluoro-1-N-[(6-methylcyclohexa-1,3,4-trien-1-yl)methyl]butane-1,3-diamine?
3-N-benzyl-1-N-ethenyl-2-ethyl-4-fluoro-1-N-[(6-methylcyclohexa-1,3,4-trien-1-yl)methyl]butane-1,3-diamine has a molecular weight of 354.51 g/mol, XLogP of 4.87, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-benzyl-1-N-ethenyl-2-ethyl-4-fluoro-1-N-[(6-methylcyclohexa-1,3,4-trien-1-yl)methyl]butane-1,3-diamine is sourced from PubChem (CID 142196200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).