(2Z)-2-butan-2-ylidene-N-methyl-3-methylidene-N-[(Z)-2-[(Z)-2-(4-methylpiperazin-1-yl)-2-(propan-2-ylideneamino)ethenyl]pent-2-enyl]cyclohexan-1-amine

C27H46N4 — CID 142548951

IUPAC(2Z)-2-butan-2-ylidene-N-methyl-3-methylidene-N-[(Z)-2-[(Z)-2-(4-methylpiperazin-1-yl)-2-(propan-2-ylideneamino)ethenyl]pent-2-enyl]cyclohexan-1-amine
SMILESC=C1CCCC(N(C)CC(=C\CC)/C=C(\N=C(C)C)N2CCN(C)CC2)/C1=C(/C)CC
InChIInChI=1S/C27H46N4/c1-9-12-24(19-26(28-21(3)4)31-17-15-29(7)16-18-31)20-30(8)25-14-11-13-23(6)27(25)22(5)10-2/h12,19,25H,6,9-11,13-18,20H2,1-5,7-8H3/b24-12-,26-19+,27-22-
InChIKeyQRMVEDZXCUVWBR-OTSVLOSPSA-N
MW426.69 g/mol
LogP5.66
Rot. Bonds8

About (2Z)-2-butan-2-ylidene-N-methyl-3-methylidene-N-[(Z)-2-[(Z)-2-(4-methylpiperazin-1-yl)-2-(propan-2-ylideneamino)ethenyl]pent-2-enyl]cyclohexan-1-amine

(2Z)-2-butan-2-ylidene-N-methyl-3-methylidene-N-[(Z)-2-[(Z)-2-(4-methylpiperazin-1-yl)-2-(propan-2-ylideneamino)ethenyl]pent-2-enyl]cyclohexan-1-amine (PubChem CID 142548951) has the molecular formula C27H46N4 and a molecular weight of 426.69 g/mol. Its IUPAC name is (2Z)-2-butan-2-ylidene-N-methyl-3-methylidene-N-[(Z)-2-[(Z)-2-(4-methylpiperazin-1-yl)-2-(propan-2-ylideneamino)ethenyl]pent-2-enyl]cyclohexan-1-amine.

Molecular Properties

Compound Name(2Z)-2-butan-2-ylidene-N-methyl-3-methylidene-N-[(Z)-2-[(Z)-2-(4-methylpiperazin-1-yl)-2-(propan-2-ylideneamino)ethenyl]pent-2-enyl]cyclohexan-1-amine
PubChem CID142548951
Molecular FormulaC27H46N4
Molecular Weight426.69 g/mol
Exact Mass426.37
IUPAC Name(2Z)-2-butan-2-ylidene-N-methyl-3-methylidene-N-[(Z)-2-[(Z)-2-(4-methylpiperazin-1-yl)-2-(propan-2-ylideneamino)ethenyl]pent-2-enyl]cyclohexan-1-amine
SMILESC=C1CCCC(N(C)CC(=C\CC)/C=C(\N=C(C)C)N2CCN(C)CC2)/C1=C(/C)CC
InChIInChI=1S/C27H46N4/c1-9-12-24(19-26(28-21(3)4)31-17-15-29(7)16-18-31)20-30(8)25-14-11-13-23(6)27(25)22(5)10-2/h12,19,25H,6,9-11,13-18,20H2,1-5,7-8H3/b24-12-,26-19+,27-22-
InChIKeyQRMVEDZXCUVWBR-OTSVLOSPSA-N
XLogP5.66
TPSA22.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.69
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-butan-2-ylidene-N-methyl-3-methylidene-N-[(Z)-2-[(Z)-2-(4-methylpiperazin-1-yl)-2-(propan-2-ylideneamino)ethenyl]pent-2-enyl]cyclohexan-1-amine?
The IUPAC name of (2Z)-2-butan-2-ylidene-N-methyl-3-methylidene-N-[(Z)-2-[(Z)-2-(4-methylpiperazin-1-yl)-2-(propan-2-ylideneamino)ethenyl]pent-2-enyl]cyclohexan-1-amine (CID 142548951) is (2Z)-2-butan-2-ylidene-N-methyl-3-methylidene-N-[(Z)-2-[(Z)-2-(4-methylpiperazin-1-yl)-2-(propan-2-ylideneamino)ethenyl]pent-2-enyl]cyclohexan-1-amine.
What is the SMILES notation for (2Z)-2-butan-2-ylidene-N-methyl-3-methylidene-N-[(Z)-2-[(Z)-2-(4-methylpiperazin-1-yl)-2-(propan-2-ylideneamino)ethenyl]pent-2-enyl]cyclohexan-1-amine?
The canonical SMILES for (2Z)-2-butan-2-ylidene-N-methyl-3-methylidene-N-[(Z)-2-[(Z)-2-(4-methylpiperazin-1-yl)-2-(propan-2-ylideneamino)ethenyl]pent-2-enyl]cyclohexan-1-amine is C=C1CCCC(N(C)CC(=C\CC)/C=C(\N=C(C)C)N2CCN(C)CC2)/C1=C(/C)CC.
What is the InChIKey of (2Z)-2-butan-2-ylidene-N-methyl-3-methylidene-N-[(Z)-2-[(Z)-2-(4-methylpiperazin-1-yl)-2-(propan-2-ylideneamino)ethenyl]pent-2-enyl]cyclohexan-1-amine?
The InChIKey is QRMVEDZXCUVWBR-OTSVLOSPSA-N. The full InChI is InChI=1S/C27H46N4/c1-9-12-24(19-26(28-21(3)4)31-17-15-29(7)16-18-31)20-30(8)25-14-11-13-23(6)27(25)22(5)10-2/h12,19,25H,6,9-11,13-18,20H2,1-5,7-8H3/b24-12-,26-19+,27-22-.
What are the key properties of (2Z)-2-butan-2-ylidene-N-methyl-3-methylidene-N-[(Z)-2-[(Z)-2-(4-methylpiperazin-1-yl)-2-(propan-2-ylideneamino)ethenyl]pent-2-enyl]cyclohexan-1-amine?
(2Z)-2-butan-2-ylidene-N-methyl-3-methylidene-N-[(Z)-2-[(Z)-2-(4-methylpiperazin-1-yl)-2-(propan-2-ylideneamino)ethenyl]pent-2-enyl]cyclohexan-1-amine has a molecular weight of 426.69 g/mol, XLogP of 5.66, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-butan-2-ylidene-N-methyl-3-methylidene-N-[(Z)-2-[(Z)-2-(4-methylpiperazin-1-yl)-2-(propan-2-ylideneamino)ethenyl]pent-2-enyl]cyclohexan-1-amine is sourced from PubChem (CID 142548951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).