N-[amino(cyclohexa-2,4-dien-1-yl)methyl]-N'-(1-cyclohexa-1,5-dien-1-ylethyl)ethanimidamide

C17H25N3 — CID 123338286

IUPACN-[amino(cyclohexa-2,4-dien-1-yl)methyl]-N'-(1-cyclohexa-1,5-dien-1-ylethyl)ethanimidamide
SMILESC/C(=N\C(C)C1=CCCC=C1)NC(N)C1C=CC=CC1
InChIInChI=1S/C17H25N3/c1-13(15-9-5-3-6-10-15)19-14(2)20-17(18)16-11-7-4-8-12-16/h4-5,7-11,13,16-17H,3,6,12,18H2,1-2H3,(H,19,20)
InChIKeyNDJRSJGESVBGRF-UHFFFAOYSA-N
MW271.41 g/mol
LogP3.08
Rot. Bonds4

About N-[amino(cyclohexa-2,4-dien-1-yl)methyl]-N'-(1-cyclohexa-1,5-dien-1-ylethyl)ethanimidamide

N-[amino(cyclohexa-2,4-dien-1-yl)methyl]-N'-(1-cyclohexa-1,5-dien-1-ylethyl)ethanimidamide (PubChem CID 123338286) has the molecular formula C17H25N3 and a molecular weight of 271.41 g/mol. Its IUPAC name is N-[amino(cyclohexa-2,4-dien-1-yl)methyl]-N'-(1-cyclohexa-1,5-dien-1-ylethyl)ethanimidamide.

Molecular Properties

Compound NameN-[amino(cyclohexa-2,4-dien-1-yl)methyl]-N'-(1-cyclohexa-1,5-dien-1-ylethyl)ethanimidamide
PubChem CID123338286
Molecular FormulaC17H25N3
Molecular Weight271.41 g/mol
Exact Mass271.20
IUPAC NameN-[amino(cyclohexa-2,4-dien-1-yl)methyl]-N'-(1-cyclohexa-1,5-dien-1-ylethyl)ethanimidamide
SMILESC/C(=N\C(C)C1=CCCC=C1)NC(N)C1C=CC=CC1
InChIInChI=1S/C17H25N3/c1-13(15-9-5-3-6-10-15)19-14(2)20-17(18)16-11-7-4-8-12-16/h4-5,7-11,13,16-17H,3,6,12,18H2,1-2H3,(H,19,20)
InChIKeyNDJRSJGESVBGRF-UHFFFAOYSA-N
XLogP3.08
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.41
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-tert-butyl-2-(trifluoromethyl)-1,2,4a,8a-tetrahydroquinazolin-4-amine
CID 169976929
4-Cyclohexa-1,5-dien-1-yl-2-cyclohexa-2,4-dien-1-yl-6-methyl-1,4-dihydropyrimidine
CID 89603847
N'-butyl-6-methyl-N-propan-2-ylcyclohexa-1,3-diene-1-carboximidamide
CID 124013843
(5E,6Z)-5-ethylidene-N',4-dimethyl-N-[1-(3-methylbut-3-enylamino)ethenyl]nona-2,6,8-trienimidamide
CID 129300941
N-cyclohexa-2,4-dien-1-yl-5,6-dimethyl-4,5-dihydropyrimidin-4-amine
CID 144065812
N-ethyl-N'-methylcyclohexa-2,4-diene-1-carboximidamide
CID 163742484
2-Cyclohexa-1,3-dien-1-yl-6-cyclohexa-2,4-dien-1-yl-1,2,3,4-tetrahydro-1,3,5-triazine
CID 167038349
(Z)-N-[(2S)-butan-2-yl]-N'-[(3Z)-3-ethenylhexa-3,5-dienyl]but-2-enimidamide
CID 173791724
N,3-dimethyl-N'-[N'-methyl-N-[(3Z,5Z)-7-(methylamino)octa-3,5-dien-2-yl]carbamimidoyl]-N-prop-2-enylhept-5-enimidamide
CID 173800854
N-(cyclohexa-1,5-dien-1-ylmethyl)-N'-methylhepta-4,6-dienimidamide
CID 174366216
4-imino-5-methyl-6-(methylaminomethyl)-4a,8a-dihydro-3H-quinazolin-2-amine
CID 176524925
N'-[N-ethyl-N'-[(1S)-4-ethyl-1-methylcyclohexa-2,4-dien-1-yl]carbamimidoyl]-N,N-dimethylpropanimidamide
CID 176533146

Frequently Asked Questions

What is the IUPAC name of N-[amino(cyclohexa-2,4-dien-1-yl)methyl]-N'-(1-cyclohexa-1,5-dien-1-ylethyl)ethanimidamide?
The IUPAC name of N-[amino(cyclohexa-2,4-dien-1-yl)methyl]-N'-(1-cyclohexa-1,5-dien-1-ylethyl)ethanimidamide (CID 123338286) is N-[amino(cyclohexa-2,4-dien-1-yl)methyl]-N'-(1-cyclohexa-1,5-dien-1-ylethyl)ethanimidamide.
What is the SMILES notation for N-[amino(cyclohexa-2,4-dien-1-yl)methyl]-N'-(1-cyclohexa-1,5-dien-1-ylethyl)ethanimidamide?
The canonical SMILES for N-[amino(cyclohexa-2,4-dien-1-yl)methyl]-N'-(1-cyclohexa-1,5-dien-1-ylethyl)ethanimidamide is C/C(=N\C(C)C1=CCCC=C1)NC(N)C1C=CC=CC1.
What is the InChIKey of N-[amino(cyclohexa-2,4-dien-1-yl)methyl]-N'-(1-cyclohexa-1,5-dien-1-ylethyl)ethanimidamide?
The InChIKey is NDJRSJGESVBGRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3/c1-13(15-9-5-3-6-10-15)19-14(2)20-17(18)16-11-7-4-8-12-16/h4-5,7-11,13,16-17H,3,6,12,18H2,1-2H3,(H,19,20).
What are the key properties of N-[amino(cyclohexa-2,4-dien-1-yl)methyl]-N'-(1-cyclohexa-1,5-dien-1-ylethyl)ethanimidamide?
N-[amino(cyclohexa-2,4-dien-1-yl)methyl]-N'-(1-cyclohexa-1,5-dien-1-ylethyl)ethanimidamide has a molecular weight of 271.41 g/mol, XLogP of 3.08, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[amino(cyclohexa-2,4-dien-1-yl)methyl]-N'-(1-cyclohexa-1,5-dien-1-ylethyl)ethanimidamide is sourced from PubChem (CID 123338286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).