N-[(1Z)-buta-1,3-dienyl]-N'-[3-[ethyl(propyl)amino]-2-hydroxypropyl]methanimidamide

C13H25N3O — CID 90248347

IUPACN-[(1Z)-buta-1,3-dienyl]-N'-[3-[ethyl(propyl)amino]-2-hydroxypropyl]methanimidamide
SMILESC=C/C=C\N/C=N/CC(O)CN(CC)CCC
InChIInChI=1S/C13H25N3O/c1-4-7-8-14-12-15-10-13(17)11-16(6-3)9-5-2/h4,7-8,12-13,17H,1,5-6,9-11H2,2-3H3,(H,14,15)/b8-7-
InChIKeyIUVOADDRNYHMEP-FPLPWBNLSA-N
MW239.36 g/mol
LogP1.40
Rot. Bonds10

About N-[(1Z)-buta-1,3-dienyl]-N'-[3-[ethyl(propyl)amino]-2-hydroxypropyl]methanimidamide

N-[(1Z)-buta-1,3-dienyl]-N'-[3-[ethyl(propyl)amino]-2-hydroxypropyl]methanimidamide (PubChem CID 90248347) has the molecular formula C13H25N3O and a molecular weight of 239.36 g/mol. Its IUPAC name is N-[(1Z)-buta-1,3-dienyl]-N'-[3-[ethyl(propyl)amino]-2-hydroxypropyl]methanimidamide.

Molecular Properties

Compound NameN-[(1Z)-buta-1,3-dienyl]-N'-[3-[ethyl(propyl)amino]-2-hydroxypropyl]methanimidamide
PubChem CID90248347
Molecular FormulaC13H25N3O
Molecular Weight239.36 g/mol
Exact Mass239.20
IUPAC NameN-[(1Z)-buta-1,3-dienyl]-N'-[3-[ethyl(propyl)amino]-2-hydroxypropyl]methanimidamide
SMILESC=C/C=C\N/C=N/CC(O)CN(CC)CCC
InChIInChI=1S/C13H25N3O/c1-4-7-8-14-12-15-10-13(17)11-16(6-3)9-5-2/h4,7-8,12-13,17H,1,5-6,9-11H2,2-3H3,(H,14,15)/b8-7-
InChIKeyIUVOADDRNYHMEP-FPLPWBNLSA-N
XLogP1.40
TPSA47.86 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.36
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

N-ethyl-N'-[3-[ethyl-[(Z)-2-methylhex-3-enyl]amino]-2-hydroxypropyl]methanimidamide
CID 90248281
N-ethyl-2-methyl-N-propylbut-3-en-1-amine
CID 143574283
N-[3-[ethyl(propyl)amino]-2-hydroxypropyl]acetamide
CID 90250306
N-[3-[ethyl(propyl)amino]-2-hydroxypropyl]-N-[2-(methylamino)ethyl]formamide
CID 90250363
1-[ethyl(propyl)amino]-3-[1-(methylamino)butan-2-yloxy]propan-2-ol
CID 90250564
(2E,3Z)-N-ethyl-2-ethylidene-N-propylhexa-3,5-dien-1-amine;propane
CID 144845989
1-[butyl(ethyl)amino]butan-2-ol
CID 60885925
1-[but-3-enyl(propyl)amino]-3-methoxypropan-2-ol
CID 90250583
3-chloro-N-ethyl-2-methyl-N-propylbut-3-en-1-amine
CID 123222105
3-[ethyl(propyl)amino]-2-methylpropanoic acid
CID 43538770
N,N-diethylpenta-2,4-dien-1-amine
CID 73447905
N-ethyl-N-propylbutan-1-amine;methane;prop-1-ene
CID 178172448

Frequently Asked Questions

What is the IUPAC name of N-[(1Z)-buta-1,3-dienyl]-N'-[3-[ethyl(propyl)amino]-2-hydroxypropyl]methanimidamide?
The IUPAC name of N-[(1Z)-buta-1,3-dienyl]-N'-[3-[ethyl(propyl)amino]-2-hydroxypropyl]methanimidamide (CID 90248347) is N-[(1Z)-buta-1,3-dienyl]-N'-[3-[ethyl(propyl)amino]-2-hydroxypropyl]methanimidamide.
What is the SMILES notation for N-[(1Z)-buta-1,3-dienyl]-N'-[3-[ethyl(propyl)amino]-2-hydroxypropyl]methanimidamide?
The canonical SMILES for N-[(1Z)-buta-1,3-dienyl]-N'-[3-[ethyl(propyl)amino]-2-hydroxypropyl]methanimidamide is C=C/C=C\N/C=N/CC(O)CN(CC)CCC.
What is the InChIKey of N-[(1Z)-buta-1,3-dienyl]-N'-[3-[ethyl(propyl)amino]-2-hydroxypropyl]methanimidamide?
The InChIKey is IUVOADDRNYHMEP-FPLPWBNLSA-N. The full InChI is InChI=1S/C13H25N3O/c1-4-7-8-14-12-15-10-13(17)11-16(6-3)9-5-2/h4,7-8,12-13,17H,1,5-6,9-11H2,2-3H3,(H,14,15)/b8-7-.
What are the key properties of N-[(1Z)-buta-1,3-dienyl]-N'-[3-[ethyl(propyl)amino]-2-hydroxypropyl]methanimidamide?
N-[(1Z)-buta-1,3-dienyl]-N'-[3-[ethyl(propyl)amino]-2-hydroxypropyl]methanimidamide has a molecular weight of 239.36 g/mol, XLogP of 1.40, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1Z)-buta-1,3-dienyl]-N'-[3-[ethyl(propyl)amino]-2-hydroxypropyl]methanimidamide is sourced from PubChem (CID 90248347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).