(E)-1-N-[5-[cyclohexyl(methyl)amino]pentyl]-1-N-[(6-fluoro-2-pyridinyl)methyl]-2-(2-methylphenyl)-4-N-phenylpent-2-ene-1,4-diamine

C36H49FN4 — CID 163299374

IUPAC(E)-1-N-[5-[cyclohexyl(methyl)amino]pentyl]-1-N-[(6-fluoro-2-pyridinyl)methyl]-2-(2-methylphenyl)-4-N-phenylpent-2-ene-1,4-diamine
SMILESCc1ccccc1/C(=C\C(C)Nc1ccccc1)CN(CCCCCN(C)C1CCCCC1)Cc1cccc(F)n1
InChIInChI=1S/C36H49FN4/c1-29-16-11-12-22-35(29)31(26-30(2)38-32-17-7-4-8-18-32)27-41(28-33-19-15-23-36(37)39-33)25-14-6-13-24-40(3)34-20-9-5-10-21-34/h4,7-8,11-12,15-19,22-23,26,30,34,38H,5-6,9-10,13-14,20-21,24-25,27-28H2,1-3H3/b31-26-
InChIKeyKMOLJTWVIYIYHP-ZXPTYKNPSA-N
MW556.81 g/mol
LogP8.35
Rot. Bonds15

About (E)-1-N-[5-[cyclohexyl(methyl)amino]pentyl]-1-N-[(6-fluoro-2-pyridinyl)methyl]-2-(2-methylphenyl)-4-N-phenylpent-2-ene-1,4-diamine

(E)-1-N-[5-[cyclohexyl(methyl)amino]pentyl]-1-N-[(6-fluoro-2-pyridinyl)methyl]-2-(2-methylphenyl)-4-N-phenylpent-2-ene-1,4-diamine (PubChem CID 163299374) has the molecular formula C36H49FN4 and a molecular weight of 556.81 g/mol. Its IUPAC name is (E)-1-N-[5-[cyclohexyl(methyl)amino]pentyl]-1-N-[(6-fluoro-2-pyridinyl)methyl]-2-(2-methylphenyl)-4-N-phenylpent-2-ene-1,4-diamine.

Molecular Properties

Compound Name(E)-1-N-[5-[cyclohexyl(methyl)amino]pentyl]-1-N-[(6-fluoro-2-pyridinyl)methyl]-2-(2-methylphenyl)-4-N-phenylpent-2-ene-1,4-diamine
PubChem CID163299374
Molecular FormulaC36H49FN4
Molecular Weight556.81 g/mol
Exact Mass556.39
IUPAC Name(E)-1-N-[5-[cyclohexyl(methyl)amino]pentyl]-1-N-[(6-fluoro-2-pyridinyl)methyl]-2-(2-methylphenyl)-4-N-phenylpent-2-ene-1,4-diamine
SMILESCc1ccccc1/C(=C\C(C)Nc1ccccc1)CN(CCCCCN(C)C1CCCCC1)Cc1cccc(F)n1
InChIInChI=1S/C36H49FN4/c1-29-16-11-12-22-35(29)31(26-30(2)38-32-17-7-4-8-18-32)27-41(28-33-19-15-23-36(37)39-33)25-14-6-13-24-40(3)34-20-9-5-10-21-34/h4,7-8,11-12,15-19,22-23,26,30,34,38H,5-6,9-10,13-14,20-21,24-25,27-28H2,1-3H3/b31-26-
InChIKeyKMOLJTWVIYIYHP-ZXPTYKNPSA-N
XLogP8.35
TPSA31.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.81
LogP ≤ 58.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (E)-1-N-[5-[cyclohexyl(methyl)amino]pentyl]-1-N-[(6-fluoro-2-pyridinyl)methyl]-2-(2-methylphenyl)-4-N-phenylpent-2-ene-1,4-diamine with MolForge

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Related Compounds

N-cyclohexyl-N'-[(6-fluoro-2-pyridinyl)methyl]-N'-(1H-indol-3-ylmethyl)-N-methylpentane-1,5-diamine
CID 167070651
N-[[6-(ethylaminomethyl)-2-pyridinyl]methyl]-N-methylcyclohexanamine
CID 106905571
2-[cycloheptyl(methyl)amino]-N-phenylacetamide
CID 16577724
6-[[cycloheptyl(methyl)amino]methyl]pyridine-2-carboxylic acid
CID 106903990
6-N-[3-[cyclohexyl(methyl)amino]propyl]pyridine-2,6-diamine
CID 80648183
N-[(6-hydrazinyl-2-pyridinyl)methyl]-N-methylcyclohexanamine
CID 79243666
N-[(6-hydrazinyl-2-pyridinyl)methyl]-N-methylcycloheptanamine
CID 79243284
2-[cyclohexyl(ethyl)amino]-1-(2-methylphenyl)ethanone
CID 43794251
2-[cycloheptyl(methyl)amino]-N-(2-methylphenyl)acetamide
CID 16577693
2-[cyclohexyl(methyl)amino]-N-(3-fluorophenyl)acetamide
CID 4818308
N-methyl-N-[[6-(propylaminomethyl)-2-pyridinyl]methyl]cyclohexanamine
CID 106905570
N-[(6-bromo-2-pyridinyl)methyl]-N'-cyclohexyl-N'-methylpropane-1,3-diamine
CID 115938175

Frequently Asked Questions

What is the IUPAC name of (E)-1-N-[5-[cyclohexyl(methyl)amino]pentyl]-1-N-[(6-fluoro-2-pyridinyl)methyl]-2-(2-methylphenyl)-4-N-phenylpent-2-ene-1,4-diamine?
The IUPAC name of (E)-1-N-[5-[cyclohexyl(methyl)amino]pentyl]-1-N-[(6-fluoro-2-pyridinyl)methyl]-2-(2-methylphenyl)-4-N-phenylpent-2-ene-1,4-diamine (CID 163299374) is (E)-1-N-[5-[cyclohexyl(methyl)amino]pentyl]-1-N-[(6-fluoro-2-pyridinyl)methyl]-2-(2-methylphenyl)-4-N-phenylpent-2-ene-1,4-diamine.
What is the SMILES notation for (E)-1-N-[5-[cyclohexyl(methyl)amino]pentyl]-1-N-[(6-fluoro-2-pyridinyl)methyl]-2-(2-methylphenyl)-4-N-phenylpent-2-ene-1,4-diamine?
The canonical SMILES for (E)-1-N-[5-[cyclohexyl(methyl)amino]pentyl]-1-N-[(6-fluoro-2-pyridinyl)methyl]-2-(2-methylphenyl)-4-N-phenylpent-2-ene-1,4-diamine is Cc1ccccc1/C(=C\C(C)Nc1ccccc1)CN(CCCCCN(C)C1CCCCC1)Cc1cccc(F)n1.
What is the InChIKey of (E)-1-N-[5-[cyclohexyl(methyl)amino]pentyl]-1-N-[(6-fluoro-2-pyridinyl)methyl]-2-(2-methylphenyl)-4-N-phenylpent-2-ene-1,4-diamine?
The InChIKey is KMOLJTWVIYIYHP-ZXPTYKNPSA-N. The full InChI is InChI=1S/C36H49FN4/c1-29-16-11-12-22-35(29)31(26-30(2)38-32-17-7-4-8-18-32)27-41(28-33-19-15-23-36(37)39-33)25-14-6-13-24-40(3)34-20-9-5-10-21-34/h4,7-8,11-12,15-19,22-23,26,30,34,38H,5-6,9-10,13-14,20-21,24-25,27-28H2,1-3H3/b31-26-.
What are the key properties of (E)-1-N-[5-[cyclohexyl(methyl)amino]pentyl]-1-N-[(6-fluoro-2-pyridinyl)methyl]-2-(2-methylphenyl)-4-N-phenylpent-2-ene-1,4-diamine?
(E)-1-N-[5-[cyclohexyl(methyl)amino]pentyl]-1-N-[(6-fluoro-2-pyridinyl)methyl]-2-(2-methylphenyl)-4-N-phenylpent-2-ene-1,4-diamine has a molecular weight of 556.81 g/mol, XLogP of 8.35, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-N-[5-[cyclohexyl(methyl)amino]pentyl]-1-N-[(6-fluoro-2-pyridinyl)methyl]-2-(2-methylphenyl)-4-N-phenylpent-2-ene-1,4-diamine is sourced from PubChem (CID 163299374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).