(1E)-3-N-(cyclohexylmethyl)-2-[(Z)-3-[4-[1-[(E)-2-ethylbut-2-enyl]piperidin-4-yl]piperazin-1-yl]prop-1-enyl]buta-1,3-diene-1,3-diamine;methanol;prop-1-ene

C33H61N5O — CID 143279896

IUPAC(1E)-3-N-(cyclohexylmethyl)-2-[(Z)-3-[4-[1-[(E)-2-ethylbut-2-enyl]piperidin-4-yl]piperazin-1-yl]prop-1-enyl]buta-1,3-diene-1,3-diamine;methanol;prop-1-ene
SMILESC=C(NCC1CCCCC1)C(/C=C\CN1CCN(C2CCN(C/C(=C/C)CC)CC2)CC1)=C/N.C=CC.CO
InChIInChI=1S/C29H51N5.C3H6.CH4O/c1-4-26(5-2)24-33-16-13-29(14-17-33)34-20-18-32(19-21-34)15-9-12-28(22-30)25(3)31-23-27-10-7-6-8-11-27;1-3-2;1-2/h4,9,12,22,27,29,31H,3,5-8,10-11,13-21,23-24,30H2,1-2H3;3H,1H2,2H3;2H,1H3/b12-9-,26-4+,28-22+;;
InChIKeyUYCLFRRHWNSICW-HBNAJRJESA-N
MW543.89 g/mol
LogP5.31
Rot. Bonds11

About (1E)-3-N-(cyclohexylmethyl)-2-[(Z)-3-[4-[1-[(E)-2-ethylbut-2-enyl]piperidin-4-yl]piperazin-1-yl]prop-1-enyl]buta-1,3-diene-1,3-diamine;methanol;prop-1-ene

(1E)-3-N-(cyclohexylmethyl)-2-[(Z)-3-[4-[1-[(E)-2-ethylbut-2-enyl]piperidin-4-yl]piperazin-1-yl]prop-1-enyl]buta-1,3-diene-1,3-diamine;methanol;prop-1-ene (PubChem CID 143279896) has the molecular formula C33H61N5O and a molecular weight of 543.89 g/mol. Its IUPAC name is (1E)-3-N-(cyclohexylmethyl)-2-[(Z)-3-[4-[1-[(E)-2-ethylbut-2-enyl]piperidin-4-yl]piperazin-1-yl]prop-1-enyl]buta-1,3-diene-1,3-diamine;methanol;prop-1-ene.

Molecular Properties

Compound Name(1E)-3-N-(cyclohexylmethyl)-2-[(Z)-3-[4-[1-[(E)-2-ethylbut-2-enyl]piperidin-4-yl]piperazin-1-yl]prop-1-enyl]buta-1,3-diene-1,3-diamine;methanol;prop-1-ene
PubChem CID143279896
Molecular FormulaC33H61N5O
Molecular Weight543.89 g/mol
Exact Mass543.49
IUPAC Name(1E)-3-N-(cyclohexylmethyl)-2-[(Z)-3-[4-[1-[(E)-2-ethylbut-2-enyl]piperidin-4-yl]piperazin-1-yl]prop-1-enyl]buta-1,3-diene-1,3-diamine;methanol;prop-1-ene
SMILESC=C(NCC1CCCCC1)C(/C=C\CN1CCN(C2CCN(C/C(=C/C)CC)CC2)CC1)=C/N.C=CC.CO
InChIInChI=1S/C29H51N5.C3H6.CH4O/c1-4-26(5-2)24-33-16-13-29(14-17-33)34-20-18-32(19-21-34)15-9-12-28(22-30)25(3)31-23-27-10-7-6-8-11-27;1-3-2;1-2/h4,9,12,22,27,29,31H,3,5-8,10-11,13-21,23-24,30H2,1-2H3;3H,1H2,2H3;2H,1H3/b12-9-,26-4+,28-22+;;
InChIKeyUYCLFRRHWNSICW-HBNAJRJESA-N
XLogP5.31
TPSA68.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.89
LogP ≤ 55.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1E)-3-N-(cyclohexylmethyl)-2-[(Z)-3-[4-[1-[(E)-2-ethylbut-2-enyl]piperidin-4-yl]piperazin-1-yl]prop-1-enyl]buta-1,3-diene-1,3-diamine;methanol;prop-1-ene with MolForge

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Related Compounds

(1E,3E)-2-[(Z)-3-[4-[1-[(2E,4E)-5-chloro-2-methylhexa-2,4-dienyl]piperidin-4-yl]-3-methylpiperazin-1-yl]-2-methylprop-1-enyl]-3-N-(cyclohexylmethyl)-1-N-methylpenta-1,3-diene-1,3-diamine
CID 143279793
3,3-Dimethylbut-1-ene;1-[6-fluoro-4-(6-methylidenepiperidin-3-yl)cyclohexa-1,3-dien-1-yl]-4-[(1-methylpiperidin-4-yl)methyl]piperazine;methane;methanol;molecular hydrogen
CID 177362812
N-[(3E)-3-[(4Z)-2-[1-(cyclopentylmethyl)piperidin-4-yl]-4-propylidene-3-pyridinylidene]prop-1-en-2-yl]-1-methylpiperidin-4-amine;methanol;propane
CID 178017834
(1E)-3-N-(cyclohexylmethyl)-2-[(Z)-3-[4-[1-[(E)-2-ethylbut-2-enyl]piperidin-4-yl]piperazin-1-yl]prop-1-enyl]buta-1,3-diene-1,3-diamine
CID 143279897

Frequently Asked Questions

What is the IUPAC name of (1E)-3-N-(cyclohexylmethyl)-2-[(Z)-3-[4-[1-[(E)-2-ethylbut-2-enyl]piperidin-4-yl]piperazin-1-yl]prop-1-enyl]buta-1,3-diene-1,3-diamine;methanol;prop-1-ene?
The IUPAC name of (1E)-3-N-(cyclohexylmethyl)-2-[(Z)-3-[4-[1-[(E)-2-ethylbut-2-enyl]piperidin-4-yl]piperazin-1-yl]prop-1-enyl]buta-1,3-diene-1,3-diamine;methanol;prop-1-ene (CID 143279896) is (1E)-3-N-(cyclohexylmethyl)-2-[(Z)-3-[4-[1-[(E)-2-ethylbut-2-enyl]piperidin-4-yl]piperazin-1-yl]prop-1-enyl]buta-1,3-diene-1,3-diamine;methanol;prop-1-ene.
What is the SMILES notation for (1E)-3-N-(cyclohexylmethyl)-2-[(Z)-3-[4-[1-[(E)-2-ethylbut-2-enyl]piperidin-4-yl]piperazin-1-yl]prop-1-enyl]buta-1,3-diene-1,3-diamine;methanol;prop-1-ene?
The canonical SMILES for (1E)-3-N-(cyclohexylmethyl)-2-[(Z)-3-[4-[1-[(E)-2-ethylbut-2-enyl]piperidin-4-yl]piperazin-1-yl]prop-1-enyl]buta-1,3-diene-1,3-diamine;methanol;prop-1-ene is C=C(NCC1CCCCC1)C(/C=C\CN1CCN(C2CCN(C/C(=C/C)CC)CC2)CC1)=C/N.C=CC.CO.
What is the InChIKey of (1E)-3-N-(cyclohexylmethyl)-2-[(Z)-3-[4-[1-[(E)-2-ethylbut-2-enyl]piperidin-4-yl]piperazin-1-yl]prop-1-enyl]buta-1,3-diene-1,3-diamine;methanol;prop-1-ene?
The InChIKey is UYCLFRRHWNSICW-HBNAJRJESA-N. The full InChI is InChI=1S/C29H51N5.C3H6.CH4O/c1-4-26(5-2)24-33-16-13-29(14-17-33)34-20-18-32(19-21-34)15-9-12-28(22-30)25(3)31-23-27-10-7-6-8-11-27;1-3-2;1-2/h4,9,12,22,27,29,31H,3,5-8,10-11,13-21,23-24,30H2,1-2H3;3H,1H2,2H3;2H,1H3/b12-9-,26-4+,28-22+;;.
What are the key properties of (1E)-3-N-(cyclohexylmethyl)-2-[(Z)-3-[4-[1-[(E)-2-ethylbut-2-enyl]piperidin-4-yl]piperazin-1-yl]prop-1-enyl]buta-1,3-diene-1,3-diamine;methanol;prop-1-ene?
(1E)-3-N-(cyclohexylmethyl)-2-[(Z)-3-[4-[1-[(E)-2-ethylbut-2-enyl]piperidin-4-yl]piperazin-1-yl]prop-1-enyl]buta-1,3-diene-1,3-diamine;methanol;prop-1-ene has a molecular weight of 543.89 g/mol, XLogP of 5.31, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-3-N-(cyclohexylmethyl)-2-[(Z)-3-[4-[1-[(E)-2-ethylbut-2-enyl]piperidin-4-yl]piperazin-1-yl]prop-1-enyl]buta-1,3-diene-1,3-diamine;methanol;prop-1-ene is sourced from PubChem (CID 143279896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).