(2Z)-N,2-dimethyl-1-[(2R,6S)-1-methyl-6-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]piperidin-2-yl]penta-2,4-dien-1-imine

C25H36N6 — CID 166858901

IUPAC(2Z)-N,2-dimethyl-1-[(2R,6S)-1-methyl-6-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]piperidin-2-yl]penta-2,4-dien-1-imine
SMILESC=C/C=C(C)\C(=N/C)[C@H]1CCC[C@@H](c2nc3c(N4CCN(C)CC4)cccc3[nH]2)N1C
InChIInChI=1S/C25H36N6/c1-6-9-18(2)23(26-3)20-11-8-13-22(30(20)5)25-27-19-10-7-12-21(24(19)28-25)31-16-14-29(4)15-17-31/h6-7,9-10,12,20,22H,1,8,11,13-17H2,2-5H3,(H,27,28)/b18-9-,26-23+/t20-,22+/m1/s1
InChIKeySSWNBEBMCAJZMQ-KWKIIESYSA-N
MW420.61 g/mol
LogP4.04
Rot. Bonds5

About (2Z)-N,2-dimethyl-1-[(2R,6S)-1-methyl-6-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]piperidin-2-yl]penta-2,4-dien-1-imine

(2Z)-N,2-dimethyl-1-[(2R,6S)-1-methyl-6-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]piperidin-2-yl]penta-2,4-dien-1-imine (PubChem CID 166858901) has the molecular formula C25H36N6 and a molecular weight of 420.61 g/mol. Its IUPAC name is (2Z)-N,2-dimethyl-1-[(2R,6S)-1-methyl-6-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]piperidin-2-yl]penta-2,4-dien-1-imine.

Molecular Properties

Compound Name(2Z)-N,2-dimethyl-1-[(2R,6S)-1-methyl-6-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]piperidin-2-yl]penta-2,4-dien-1-imine
PubChem CID166858901
Molecular FormulaC25H36N6
Molecular Weight420.61 g/mol
Exact Mass420.30
IUPAC Name(2Z)-N,2-dimethyl-1-[(2R,6S)-1-methyl-6-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]piperidin-2-yl]penta-2,4-dien-1-imine
SMILESC=C/C=C(C)\C(=N/C)[C@H]1CCC[C@@H](c2nc3c(N4CCN(C)CC4)cccc3[nH]2)N1C
InChIInChI=1S/C25H36N6/c1-6-9-18(2)23(26-3)20-11-8-13-22(30(20)5)25-27-19-10-7-12-21(24(19)28-25)31-16-14-29(4)15-17-31/h6-7,9-10,12,20,22H,1,8,11,13-17H2,2-5H3,(H,27,28)/b18-9-,26-23+/t20-,22+/m1/s1
InChIKeySSWNBEBMCAJZMQ-KWKIIESYSA-N
XLogP4.04
TPSA50.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.61
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2Z)-N,2-dimethyl-1-[(2R,6S)-1-methyl-6-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]piperidin-2-yl]penta-2,4-dien-1-imine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2Z)-N,2-dimethyl-1-[(2R,6S)-1-methyl-6-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]piperidin-2-yl]penta-2,4-dien-1-imine?
The IUPAC name of (2Z)-N,2-dimethyl-1-[(2R,6S)-1-methyl-6-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]piperidin-2-yl]penta-2,4-dien-1-imine (CID 166858901) is (2Z)-N,2-dimethyl-1-[(2R,6S)-1-methyl-6-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]piperidin-2-yl]penta-2,4-dien-1-imine.
What is the SMILES notation for (2Z)-N,2-dimethyl-1-[(2R,6S)-1-methyl-6-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]piperidin-2-yl]penta-2,4-dien-1-imine?
The canonical SMILES for (2Z)-N,2-dimethyl-1-[(2R,6S)-1-methyl-6-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]piperidin-2-yl]penta-2,4-dien-1-imine is C=C/C=C(C)\C(=N/C)[C@H]1CCC[C@@H](c2nc3c(N4CCN(C)CC4)cccc3[nH]2)N1C.
What is the InChIKey of (2Z)-N,2-dimethyl-1-[(2R,6S)-1-methyl-6-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]piperidin-2-yl]penta-2,4-dien-1-imine?
The InChIKey is SSWNBEBMCAJZMQ-KWKIIESYSA-N. The full InChI is InChI=1S/C25H36N6/c1-6-9-18(2)23(26-3)20-11-8-13-22(30(20)5)25-27-19-10-7-12-21(24(19)28-25)31-16-14-29(4)15-17-31/h6-7,9-10,12,20,22H,1,8,11,13-17H2,2-5H3,(H,27,28)/b18-9-,26-23+/t20-,22+/m1/s1.
What are the key properties of (2Z)-N,2-dimethyl-1-[(2R,6S)-1-methyl-6-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]piperidin-2-yl]penta-2,4-dien-1-imine?
(2Z)-N,2-dimethyl-1-[(2R,6S)-1-methyl-6-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]piperidin-2-yl]penta-2,4-dien-1-imine has a molecular weight of 420.61 g/mol, XLogP of 4.04, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-N,2-dimethyl-1-[(2R,6S)-1-methyl-6-[4-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]piperidin-2-yl]penta-2,4-dien-1-imine is sourced from PubChem (CID 166858901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).