[(Z)-2-methylidenehex-3-enyl] N-methyl-N-[(2S,3E)-3-methyl-5-(4-methylpiperazin-1-yl)hexa-3,5-dien-2-yl]carbamate

C21H35N3O2 — CID 129067007

IUPAC[(Z)-2-methylidenehex-3-enyl] N-methyl-N-[(2S,3E)-3-methyl-5-(4-methylpiperazin-1-yl)hexa-3,5-dien-2-yl]carbamate
SMILESC=C(/C=C\CC)COC(=O)N(C)[C@@H](C)/C(C)=C/C(=C)N1CCN(C)CC1
InChIInChI=1S/C21H35N3O2/c1-8-9-10-17(2)16-26-21(25)23(7)20(5)18(3)15-19(4)24-13-11-22(6)12-14-24/h9-10,15,20H,2,4,8,11-14,16H2,1,3,5-7H3/b10-9-,18-15+/t20-/m0/s1
InChIKeyXHGJBSIOYIYRMT-OXRAVOCRSA-N
MW361.53 g/mol
LogP3.67
Rot. Bonds8

About [(Z)-2-methylidenehex-3-enyl] N-methyl-N-[(2S,3E)-3-methyl-5-(4-methylpiperazin-1-yl)hexa-3,5-dien-2-yl]carbamate

[(Z)-2-methylidenehex-3-enyl] N-methyl-N-[(2S,3E)-3-methyl-5-(4-methylpiperazin-1-yl)hexa-3,5-dien-2-yl]carbamate (PubChem CID 129067007) has the molecular formula C21H35N3O2 and a molecular weight of 361.53 g/mol. Its IUPAC name is [(Z)-2-methylidenehex-3-enyl] N-methyl-N-[(2S,3E)-3-methyl-5-(4-methylpiperazin-1-yl)hexa-3,5-dien-2-yl]carbamate.

Molecular Properties

Compound Name[(Z)-2-methylidenehex-3-enyl] N-methyl-N-[(2S,3E)-3-methyl-5-(4-methylpiperazin-1-yl)hexa-3,5-dien-2-yl]carbamate
PubChem CID129067007
Molecular FormulaC21H35N3O2
Molecular Weight361.53 g/mol
Exact Mass361.27
IUPAC Name[(Z)-2-methylidenehex-3-enyl] N-methyl-N-[(2S,3E)-3-methyl-5-(4-methylpiperazin-1-yl)hexa-3,5-dien-2-yl]carbamate
SMILESC=C(/C=C\CC)COC(=O)N(C)[C@@H](C)/C(C)=C/C(=C)N1CCN(C)CC1
InChIInChI=1S/C21H35N3O2/c1-8-9-10-17(2)16-26-21(25)23(7)20(5)18(3)15-19(4)24-13-11-22(6)12-14-24/h9-10,15,20H,2,4,8,11-14,16H2,1,3,5-7H3/b10-9-,18-15+/t20-/m0/s1
InChIKeyXHGJBSIOYIYRMT-OXRAVOCRSA-N
XLogP3.67
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.53
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(Z)-2-methylidenehex-3-enyl] N-methyl-N-[(2S,3E)-3-methyl-5-(4-methylpiperazin-1-yl)hexa-3,5-dien-2-yl]carbamate?
The IUPAC name of [(Z)-2-methylidenehex-3-enyl] N-methyl-N-[(2S,3E)-3-methyl-5-(4-methylpiperazin-1-yl)hexa-3,5-dien-2-yl]carbamate (CID 129067007) is [(Z)-2-methylidenehex-3-enyl] N-methyl-N-[(2S,3E)-3-methyl-5-(4-methylpiperazin-1-yl)hexa-3,5-dien-2-yl]carbamate.
What is the SMILES notation for [(Z)-2-methylidenehex-3-enyl] N-methyl-N-[(2S,3E)-3-methyl-5-(4-methylpiperazin-1-yl)hexa-3,5-dien-2-yl]carbamate?
The canonical SMILES for [(Z)-2-methylidenehex-3-enyl] N-methyl-N-[(2S,3E)-3-methyl-5-(4-methylpiperazin-1-yl)hexa-3,5-dien-2-yl]carbamate is C=C(/C=C\CC)COC(=O)N(C)[C@@H](C)/C(C)=C/C(=C)N1CCN(C)CC1.
What is the InChIKey of [(Z)-2-methylidenehex-3-enyl] N-methyl-N-[(2S,3E)-3-methyl-5-(4-methylpiperazin-1-yl)hexa-3,5-dien-2-yl]carbamate?
The InChIKey is XHGJBSIOYIYRMT-OXRAVOCRSA-N. The full InChI is InChI=1S/C21H35N3O2/c1-8-9-10-17(2)16-26-21(25)23(7)20(5)18(3)15-19(4)24-13-11-22(6)12-14-24/h9-10,15,20H,2,4,8,11-14,16H2,1,3,5-7H3/b10-9-,18-15+/t20-/m0/s1.
What are the key properties of [(Z)-2-methylidenehex-3-enyl] N-methyl-N-[(2S,3E)-3-methyl-5-(4-methylpiperazin-1-yl)hexa-3,5-dien-2-yl]carbamate?
[(Z)-2-methylidenehex-3-enyl] N-methyl-N-[(2S,3E)-3-methyl-5-(4-methylpiperazin-1-yl)hexa-3,5-dien-2-yl]carbamate has a molecular weight of 361.53 g/mol, XLogP of 3.67, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-2-methylidenehex-3-enyl] N-methyl-N-[(2S,3E)-3-methyl-5-(4-methylpiperazin-1-yl)hexa-3,5-dien-2-yl]carbamate is sourced from PubChem (CID 129067007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).