(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

C29H51N5 — CID 143279897

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
SMILESC=C(NCC1CCCCC1)C(/C=C\CN1CCN(C2CCN(C/C(=C/C)CC)CC2)CC1)=C/N
InChIInChI=1S/C29H51N5/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/h4,9,12,22,27,29,31H,3,5-8,10-11,13-21,23-24,30H2,1-2H3/b12-9-,26-4+,28-22+
InChIKeyZJOZKDFEHCPBPC-VVYCBUCISA-N
MW469.76 g/mol
LogP4.51
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

(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 (PubChem CID 143279897) has the molecular formula C29H51N5 and a molecular weight of 469.76 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.

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
PubChem CID143279897
Molecular FormulaC29H51N5
Molecular Weight469.76 g/mol
Exact Mass469.41
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
SMILESC=C(NCC1CCCCC1)C(/C=C\CN1CCN(C2CCN(C/C(=C/C)CC)CC2)CC1)=C/N
InChIInChI=1S/C29H51N5/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/h4,9,12,22,27,29,31H,3,5-8,10-11,13-21,23-24,30H2,1-2H3/b12-9-,26-4+,28-22+
InChIKeyZJOZKDFEHCPBPC-VVYCBUCISA-N
XLogP4.51
TPSA47.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.76
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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?
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 (CID 143279897) 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.
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?
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 is C=C(NCC1CCCCC1)C(/C=C\CN1CCN(C2CCN(C/C(=C/C)CC)CC2)CC1)=C/N.
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?
The InChIKey is ZJOZKDFEHCPBPC-VVYCBUCISA-N. The full InChI is InChI=1S/C29H51N5/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/h4,9,12,22,27,29,31H,3,5-8,10-11,13-21,23-24,30H2,1-2H3/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?
(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 has a molecular weight of 469.76 g/mol, XLogP of 4.51, 11 rotatable bonds, 2 hydrogen bond donors, and 5 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 is sourced from PubChem (CID 143279897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).