(Z)-6-[[hydroxy-[4-(methylamino)cyclohexa-1,5-dien-1-yl]methyl]amino]hex-3-enamide

C14H23N3O2 — CID 70892537

IUPAC(Z)-6-[[hydroxy-[4-(methylamino)cyclohexa-1,5-dien-1-yl]methyl]amino]hex-3-enamide
SMILESCNC1C=CC(C(O)NCC/C=C\CC(N)=O)=CC1
InChIInChI=1S/C14H23N3O2/c1-16-12-8-6-11(7-9-12)14(19)17-10-4-2-3-5-13(15)18/h2-3,6-8,12,14,16-17,19H,4-5,9-10H2,1H3,(H2,15,18)/b3-2-
InChIKeyNPWNMWQPIZQMCN-IHWYPQMZSA-N
MW265.36 g/mol
LogP0.19
Rot. Bonds8

About (Z)-6-[[hydroxy-[4-(methylamino)cyclohexa-1,5-dien-1-yl]methyl]amino]hex-3-enamide

(Z)-6-[[hydroxy-[4-(methylamino)cyclohexa-1,5-dien-1-yl]methyl]amino]hex-3-enamide (PubChem CID 70892537) has the molecular formula C14H23N3O2 and a molecular weight of 265.36 g/mol. Its IUPAC name is (Z)-6-[[hydroxy-[4-(methylamino)cyclohexa-1,5-dien-1-yl]methyl]amino]hex-3-enamide.

Molecular Properties

Compound Name(Z)-6-[[hydroxy-[4-(methylamino)cyclohexa-1,5-dien-1-yl]methyl]amino]hex-3-enamide
PubChem CID70892537
Molecular FormulaC14H23N3O2
Molecular Weight265.36 g/mol
Exact Mass265.18
IUPAC Name(Z)-6-[[hydroxy-[4-(methylamino)cyclohexa-1,5-dien-1-yl]methyl]amino]hex-3-enamide
SMILESCNC1C=CC(C(O)NCC/C=C\CC(N)=O)=CC1
InChIInChI=1S/C14H23N3O2/c1-16-12-8-6-11(7-9-12)14(19)17-10-4-2-3-5-13(15)18/h2-3,6-8,12,14,16-17,19H,4-5,9-10H2,1H3,(H2,15,18)/b3-2-
InChIKeyNPWNMWQPIZQMCN-IHWYPQMZSA-N
XLogP0.19
TPSA87.38 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.36
LogP ≤ 50.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-6-[[hydroxy-[4-(methylamino)cyclohexa-1,5-dien-1-yl]methyl]amino]hex-3-enamide?
The IUPAC name of (Z)-6-[[hydroxy-[4-(methylamino)cyclohexa-1,5-dien-1-yl]methyl]amino]hex-3-enamide (CID 70892537) is (Z)-6-[[hydroxy-[4-(methylamino)cyclohexa-1,5-dien-1-yl]methyl]amino]hex-3-enamide.
What is the SMILES notation for (Z)-6-[[hydroxy-[4-(methylamino)cyclohexa-1,5-dien-1-yl]methyl]amino]hex-3-enamide?
The canonical SMILES for (Z)-6-[[hydroxy-[4-(methylamino)cyclohexa-1,5-dien-1-yl]methyl]amino]hex-3-enamide is CNC1C=CC(C(O)NCC/C=C\CC(N)=O)=CC1.
What is the InChIKey of (Z)-6-[[hydroxy-[4-(methylamino)cyclohexa-1,5-dien-1-yl]methyl]amino]hex-3-enamide?
The InChIKey is NPWNMWQPIZQMCN-IHWYPQMZSA-N. The full InChI is InChI=1S/C14H23N3O2/c1-16-12-8-6-11(7-9-12)14(19)17-10-4-2-3-5-13(15)18/h2-3,6-8,12,14,16-17,19H,4-5,9-10H2,1H3,(H2,15,18)/b3-2-.
What are the key properties of (Z)-6-[[hydroxy-[4-(methylamino)cyclohexa-1,5-dien-1-yl]methyl]amino]hex-3-enamide?
(Z)-6-[[hydroxy-[4-(methylamino)cyclohexa-1,5-dien-1-yl]methyl]amino]hex-3-enamide has a molecular weight of 265.36 g/mol, XLogP of 0.19, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-6-[[hydroxy-[4-(methylamino)cyclohexa-1,5-dien-1-yl]methyl]amino]hex-3-enamide is sourced from PubChem (CID 70892537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).