N',N'-diethyl-N-[[1-[1-(4-fluoro-6-iminocyclohexa-2,4-dien-1-yl)-3-methylbut-2-enyl]piperidin-4-yl]methyl]ethane-1,2-diamine

C23H39FN4 — CID 129280133

IUPACN',N'-diethyl-N-[[1-[1-(4-fluoro-6-iminocyclohexa-2,4-dien-1-yl)-3-methylbut-2-enyl]piperidin-4-yl]methyl]ethane-1,2-diamine
SMILES[H]/N=C1\C=C(F)C=CC1C(C=C(C)C)N1CCC(CNCCN(CC)CC)CC1
InChIInChI=1S/C23H39FN4/c1-5-27(6-2)14-11-26-17-19-9-12-28(13-10-19)23(15-18(3)4)21-8-7-20(24)16-22(21)25/h7-8,15-16,19,21,23,25-26H,5-6,9-14,17H2,1-4H3/b25-22+
InChIKeyPEUATAVINDPGGA-YYDJUVGSSA-N
MW390.59 g/mol
LogP4.02
Rot. Bonds10

About N',N'-diethyl-N-[[1-[1-(4-fluoro-6-iminocyclohexa-2,4-dien-1-yl)-3-methylbut-2-enyl]piperidin-4-yl]methyl]ethane-1,2-diamine

N',N'-diethyl-N-[[1-[1-(4-fluoro-6-iminocyclohexa-2,4-dien-1-yl)-3-methylbut-2-enyl]piperidin-4-yl]methyl]ethane-1,2-diamine (PubChem CID 129280133) has the molecular formula C23H39FN4 and a molecular weight of 390.59 g/mol. Its IUPAC name is N',N'-diethyl-N-[[1-[1-(4-fluoro-6-iminocyclohexa-2,4-dien-1-yl)-3-methylbut-2-enyl]piperidin-4-yl]methyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN',N'-diethyl-N-[[1-[1-(4-fluoro-6-iminocyclohexa-2,4-dien-1-yl)-3-methylbut-2-enyl]piperidin-4-yl]methyl]ethane-1,2-diamine
PubChem CID129280133
Molecular FormulaC23H39FN4
Molecular Weight390.59 g/mol
Exact Mass390.32
IUPAC NameN',N'-diethyl-N-[[1-[1-(4-fluoro-6-iminocyclohexa-2,4-dien-1-yl)-3-methylbut-2-enyl]piperidin-4-yl]methyl]ethane-1,2-diamine
SMILES[H]/N=C1\C=C(F)C=CC1C(C=C(C)C)N1CCC(CNCCN(CC)CC)CC1
InChIInChI=1S/C23H39FN4/c1-5-27(6-2)14-11-26-17-19-9-12-28(13-10-19)23(15-18(3)4)21-8-7-20(24)16-22(21)25/h7-8,15-16,19,21,23,25-26H,5-6,9-14,17H2,1-4H3/b25-22+
InChIKeyPEUATAVINDPGGA-YYDJUVGSSA-N
XLogP4.02
TPSA42.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.59
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N',N'-diethyl-N-[[1-[1-(4-fluoro-6-iminocyclohexa-2,4-dien-1-yl)-3-methylbut-2-enyl]piperidin-4-yl]methyl]ethane-1,2-diamine?
The IUPAC name of N',N'-diethyl-N-[[1-[1-(4-fluoro-6-iminocyclohexa-2,4-dien-1-yl)-3-methylbut-2-enyl]piperidin-4-yl]methyl]ethane-1,2-diamine (CID 129280133) is N',N'-diethyl-N-[[1-[1-(4-fluoro-6-iminocyclohexa-2,4-dien-1-yl)-3-methylbut-2-enyl]piperidin-4-yl]methyl]ethane-1,2-diamine.
What is the SMILES notation for N',N'-diethyl-N-[[1-[1-(4-fluoro-6-iminocyclohexa-2,4-dien-1-yl)-3-methylbut-2-enyl]piperidin-4-yl]methyl]ethane-1,2-diamine?
The canonical SMILES for N',N'-diethyl-N-[[1-[1-(4-fluoro-6-iminocyclohexa-2,4-dien-1-yl)-3-methylbut-2-enyl]piperidin-4-yl]methyl]ethane-1,2-diamine is [H]/N=C1\C=C(F)C=CC1C(C=C(C)C)N1CCC(CNCCN(CC)CC)CC1.
What is the InChIKey of N',N'-diethyl-N-[[1-[1-(4-fluoro-6-iminocyclohexa-2,4-dien-1-yl)-3-methylbut-2-enyl]piperidin-4-yl]methyl]ethane-1,2-diamine?
The InChIKey is PEUATAVINDPGGA-YYDJUVGSSA-N. The full InChI is InChI=1S/C23H39FN4/c1-5-27(6-2)14-11-26-17-19-9-12-28(13-10-19)23(15-18(3)4)21-8-7-20(24)16-22(21)25/h7-8,15-16,19,21,23,25-26H,5-6,9-14,17H2,1-4H3/b25-22+.
What are the key properties of N',N'-diethyl-N-[[1-[1-(4-fluoro-6-iminocyclohexa-2,4-dien-1-yl)-3-methylbut-2-enyl]piperidin-4-yl]methyl]ethane-1,2-diamine?
N',N'-diethyl-N-[[1-[1-(4-fluoro-6-iminocyclohexa-2,4-dien-1-yl)-3-methylbut-2-enyl]piperidin-4-yl]methyl]ethane-1,2-diamine has a molecular weight of 390.59 g/mol, XLogP of 4.02, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-diethyl-N-[[1-[1-(4-fluoro-6-iminocyclohexa-2,4-dien-1-yl)-3-methylbut-2-enyl]piperidin-4-yl]methyl]ethane-1,2-diamine is sourced from PubChem (CID 129280133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).