N-[3-[4-[3-[4-(aminomethyl)-1-fluorocyclohexa-2,4-dien-1-yl]propyl]piperazin-1-yl]propyl]-2-methyl-N-(2-methylpropyl)propan-1-amine

C25H47FN4 — CID 154437854

IUPACN-[3-[4-[3-[4-(aminomethyl)-1-fluorocyclohexa-2,4-dien-1-yl]propyl]piperazin-1-yl]propyl]-2-methyl-N-(2-methylpropyl)propan-1-amine
SMILESCC(C)CN(CCCN1CCN(CCCC2(F)C=CC(CN)=CC2)CC1)CC(C)C
InChIInChI=1S/C25H47FN4/c1-22(2)20-30(21-23(3)4)14-6-13-29-17-15-28(16-18-29)12-5-9-25(26)10-7-24(19-27)8-11-25/h7-8,10,22-23H,5-6,9,11-21,27H2,1-4H3
InChIKeyXLUIPMFAOWQYSA-UHFFFAOYSA-N
MW422.68 g/mol
LogP3.94
Rot. Bonds13

About N-[3-[4-[3-[4-(aminomethyl)-1-fluorocyclohexa-2,4-dien-1-yl]propyl]piperazin-1-yl]propyl]-2-methyl-N-(2-methylpropyl)propan-1-amine

N-[3-[4-[3-[4-(aminomethyl)-1-fluorocyclohexa-2,4-dien-1-yl]propyl]piperazin-1-yl]propyl]-2-methyl-N-(2-methylpropyl)propan-1-amine (PubChem CID 154437854) has the molecular formula C25H47FN4 and a molecular weight of 422.68 g/mol. Its IUPAC name is N-[3-[4-[3-[4-(aminomethyl)-1-fluorocyclohexa-2,4-dien-1-yl]propyl]piperazin-1-yl]propyl]-2-methyl-N-(2-methylpropyl)propan-1-amine.

Molecular Properties

Compound NameN-[3-[4-[3-[4-(aminomethyl)-1-fluorocyclohexa-2,4-dien-1-yl]propyl]piperazin-1-yl]propyl]-2-methyl-N-(2-methylpropyl)propan-1-amine
PubChem CID154437854
Molecular FormulaC25H47FN4
Molecular Weight422.68 g/mol
Exact Mass422.38
IUPAC NameN-[3-[4-[3-[4-(aminomethyl)-1-fluorocyclohexa-2,4-dien-1-yl]propyl]piperazin-1-yl]propyl]-2-methyl-N-(2-methylpropyl)propan-1-amine
SMILESCC(C)CN(CCCN1CCN(CCCC2(F)C=CC(CN)=CC2)CC1)CC(C)C
InChIInChI=1S/C25H47FN4/c1-22(2)20-30(21-23(3)4)14-6-13-29-17-15-28(16-18-29)12-5-9-25(26)10-7-24(19-27)8-11-25/h7-8,10,22-23H,5-6,9,11-21,27H2,1-4H3
InChIKeyXLUIPMFAOWQYSA-UHFFFAOYSA-N
XLogP3.94
TPSA35.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.68
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[3-[4-[3-[4-(aminomethyl)-1-fluorocyclohexa-2,4-dien-1-yl]propyl]piperazin-1-yl]propyl]-2-methyl-N-(2-methylpropyl)propan-1-amine with MolForge

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Related Compounds

(1Z,3Z)-2-but-3-en-2-yl-5-[3-ethyl-4-[1-[(2Z,4Z)-2-ethyl-3-fluoro-5-methylhepta-2,4,6-trienyl]piperidin-4-yl]piperazin-1-yl]-4-methylpenta-1,3-dien-1-amine
CID 143280483
2-[(E)-1-[3,5-dimethyl-4-[1-[3-(4-methylpiperazin-1-yl)propylamino]ethenyl]-2,3-dihydro-1H-pyrrol-2-yl]prop-1-en-2-yl]-4-fluoro-1-methylcyclohexa-2,4-dien-1-amine
CID 155719271
1-[2-[(6S)-4-fluoro-6-methylcyclohexa-1,3-dien-1-yl]propyl]piperazine
CID 164861830
2-N-[1-[3-(1-cyclohexylpiperidin-4-yl)-4-fluorocyclobuta-1,3-dien-1-yl]ethyl]pentane-1,2-diamine
CID 172591955
N'-[2-[2-[[(1-methylpiperidin-4-yl)methylamino]methyl]but-1-enyl]cyclohexa-2,4-dien-1-yl]ethane-1,2-diamine
CID 123184309
1-[[5-Methyl-4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)cyclohexa-1,3-dien-1-yl]methyl]-1,4,8,11-tetrazacyclotetradecane
CID 123429221
(2E,4Z,6Z)-N'-[2-[cyclohexa-1,5-dien-1-ylmethyl-[3-(ethylamino)propyl]amino]ethyl]-N-(5,5-dimethylhexyl)-N'-prop-2-enyl-9-propyldeca-2,4,6-triene-1,10-diamine
CID 134547116
ethane;methane;N-methyl-2-piperidin-1-ylethanamine;1-methyl-5-prop-2-enylcyclohexa-1,3-diene;molecular hydrogen
CID 142067838
ethane;methane;N-[(5-methylcyclohexa-2,4-dien-1-yl)methyl]-2-piperidin-1-ylethanamine;molecular hydrogen
CID 142068035
1-(cyclohexa-1,5-dien-1-ylmethyl)-4-[(1E,3E)-3-ethenylhexa-1,3-dienyl]piperidine;ethane;ethene;methanamine
CID 143025606
1-(Cyclohexa-1,5-dien-1-ylmethyl)-4-methylpiperidine;ethane;methanamine;molecular hydrogen
CID 143935757
ethane;2-[4-[(Z,3E)-3-ethylidenehex-4-en-2-yl]piperidin-1-yl]ethanamine
CID 144285065

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[3-[4-(aminomethyl)-1-fluorocyclohexa-2,4-dien-1-yl]propyl]piperazin-1-yl]propyl]-2-methyl-N-(2-methylpropyl)propan-1-amine?
The IUPAC name of N-[3-[4-[3-[4-(aminomethyl)-1-fluorocyclohexa-2,4-dien-1-yl]propyl]piperazin-1-yl]propyl]-2-methyl-N-(2-methylpropyl)propan-1-amine (CID 154437854) is N-[3-[4-[3-[4-(aminomethyl)-1-fluorocyclohexa-2,4-dien-1-yl]propyl]piperazin-1-yl]propyl]-2-methyl-N-(2-methylpropyl)propan-1-amine.
What is the SMILES notation for N-[3-[4-[3-[4-(aminomethyl)-1-fluorocyclohexa-2,4-dien-1-yl]propyl]piperazin-1-yl]propyl]-2-methyl-N-(2-methylpropyl)propan-1-amine?
The canonical SMILES for N-[3-[4-[3-[4-(aminomethyl)-1-fluorocyclohexa-2,4-dien-1-yl]propyl]piperazin-1-yl]propyl]-2-methyl-N-(2-methylpropyl)propan-1-amine is CC(C)CN(CCCN1CCN(CCCC2(F)C=CC(CN)=CC2)CC1)CC(C)C.
What is the InChIKey of N-[3-[4-[3-[4-(aminomethyl)-1-fluorocyclohexa-2,4-dien-1-yl]propyl]piperazin-1-yl]propyl]-2-methyl-N-(2-methylpropyl)propan-1-amine?
The InChIKey is XLUIPMFAOWQYSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H47FN4/c1-22(2)20-30(21-23(3)4)14-6-13-29-17-15-28(16-18-29)12-5-9-25(26)10-7-24(19-27)8-11-25/h7-8,10,22-23H,5-6,9,11-21,27H2,1-4H3.
What are the key properties of N-[3-[4-[3-[4-(aminomethyl)-1-fluorocyclohexa-2,4-dien-1-yl]propyl]piperazin-1-yl]propyl]-2-methyl-N-(2-methylpropyl)propan-1-amine?
N-[3-[4-[3-[4-(aminomethyl)-1-fluorocyclohexa-2,4-dien-1-yl]propyl]piperazin-1-yl]propyl]-2-methyl-N-(2-methylpropyl)propan-1-amine has a molecular weight of 422.68 g/mol, XLogP of 3.94, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[3-[4-(aminomethyl)-1-fluorocyclohexa-2,4-dien-1-yl]propyl]piperazin-1-yl]propyl]-2-methyl-N-(2-methylpropyl)propan-1-amine is sourced from PubChem (CID 154437854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).