N'-[4-[(cyclohexa-2,4-dien-1-ylmethylamino)methyl]cyclohexa-1,3-dien-1-yl]-N-ethyl-N-methylmethanimidamide

C18H27N3 — CID 145297840

IUPACN'-[4-[(cyclohexa-2,4-dien-1-ylmethylamino)methyl]cyclohexa-1,3-dien-1-yl]-N-ethyl-N-methylmethanimidamide
SMILESCCN(C)/C=N/C1=CC=C(CNCC2C=CC=CC2)CC1
InChIInChI=1S/C18H27N3/c1-3-21(2)15-20-18-11-9-17(10-12-18)14-19-13-16-7-5-4-6-8-16/h4-7,9,11,15-16,19H,3,8,10,12-14H2,1-2H3/b20-15+
InChIKeyHJNZVNDSVHPDMZ-HMMYKYKNSA-N
MW285.44 g/mol
LogP3.29
Rot. Bonds7

About N'-[4-[(cyclohexa-2,4-dien-1-ylmethylamino)methyl]cyclohexa-1,3-dien-1-yl]-N-ethyl-N-methylmethanimidamide

N'-[4-[(cyclohexa-2,4-dien-1-ylmethylamino)methyl]cyclohexa-1,3-dien-1-yl]-N-ethyl-N-methylmethanimidamide (PubChem CID 145297840) has the molecular formula C18H27N3 and a molecular weight of 285.44 g/mol. Its IUPAC name is N'-[4-[(cyclohexa-2,4-dien-1-ylmethylamino)methyl]cyclohexa-1,3-dien-1-yl]-N-ethyl-N-methylmethanimidamide.

Molecular Properties

Compound NameN'-[4-[(cyclohexa-2,4-dien-1-ylmethylamino)methyl]cyclohexa-1,3-dien-1-yl]-N-ethyl-N-methylmethanimidamide
PubChem CID145297840
Molecular FormulaC18H27N3
Molecular Weight285.44 g/mol
Exact Mass285.22
IUPAC NameN'-[4-[(cyclohexa-2,4-dien-1-ylmethylamino)methyl]cyclohexa-1,3-dien-1-yl]-N-ethyl-N-methylmethanimidamide
SMILESCCN(C)/C=N/C1=CC=C(CNCC2C=CC=CC2)CC1
InChIInChI=1S/C18H27N3/c1-3-21(2)15-20-18-11-9-17(10-12-18)14-19-13-16-7-5-4-6-8-16/h4-7,9,11,15-16,19H,3,8,10,12-14H2,1-2H3/b20-15+
InChIKeyHJNZVNDSVHPDMZ-HMMYKYKNSA-N
XLogP3.29
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.44
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[(4-methylcyclohexa-1,5-dien-1-yl)methyl]-6,7-dihydro-4H-pyrido[4,3-d]pyrimidine;dihydrochloride
CID 67756735
(E)-6-amino-3-methyl-N'-[(3Z)-6-methylhepta-1,3,6-trien-2-yl]-N-(2-propan-2-ylhexa-2,4-dienyl)-N-propylhex-2-enimidamide
CID 123824883
N'-methyl-N-[4-[3-(2-methylideneazetidin-1-yl)but-3-enyl]cyclohexa-2,4-dien-1-yl]methanimidamide
CID 132172385
3-prop-2-enyl-8,8a-dihydro-4H-quinazolin-7-amine
CID 134239724
8-Methyl-1,4,7,8-tetrahydroquinazoline
CID 135245104
N-ethyl-6-methyl-1,4,4a,5-tetrahydroquinazolin-4-amine
CID 137428301
N-[4-[[(Z)-3-(7-aminocyclohepta-1,4,6-trien-1-yl)pent-3-enyl]amino]but-2-enyl]-N-ethyl-N'-methylmethanimidamide
CID 138648643
5-ethenyl-6-methylidene-2-(1-methylpiperidin-4-yl)-4-prop-1-en-2-yl-1H-pyrimidine
CID 142187236
2-[(2E,4E)-5,6-dimethylhepta-2,4,6-trien-3-yl]-4-methylidene-7-(1,2,3,6-tetrahydropyridin-4-yl)pyrido[1,2-a]pyrimidine;(Z)-3,4-dimethyloct-4-ene
CID 142511349
5-methyl-6-methylidene-4-prop-1-en-2-yl-1H-pyrimidine;pentan-1-amine
CID 144391863
2-methyl-N-[2-(5-methyl-6-methylidene-1H-pyrimidin-4-yl)prop-2-enyl]butan-1-amine
CID 144391865
N-[2-(5-methyl-6-methylidene-1H-pyrimidin-4-yl)prop-2-enyl]pentan-1-amine
CID 144391909

Frequently Asked Questions

What is the IUPAC name of N'-[4-[(cyclohexa-2,4-dien-1-ylmethylamino)methyl]cyclohexa-1,3-dien-1-yl]-N-ethyl-N-methylmethanimidamide?
The IUPAC name of N'-[4-[(cyclohexa-2,4-dien-1-ylmethylamino)methyl]cyclohexa-1,3-dien-1-yl]-N-ethyl-N-methylmethanimidamide (CID 145297840) is N'-[4-[(cyclohexa-2,4-dien-1-ylmethylamino)methyl]cyclohexa-1,3-dien-1-yl]-N-ethyl-N-methylmethanimidamide.
What is the SMILES notation for N'-[4-[(cyclohexa-2,4-dien-1-ylmethylamino)methyl]cyclohexa-1,3-dien-1-yl]-N-ethyl-N-methylmethanimidamide?
The canonical SMILES for N'-[4-[(cyclohexa-2,4-dien-1-ylmethylamino)methyl]cyclohexa-1,3-dien-1-yl]-N-ethyl-N-methylmethanimidamide is CCN(C)/C=N/C1=CC=C(CNCC2C=CC=CC2)CC1.
What is the InChIKey of N'-[4-[(cyclohexa-2,4-dien-1-ylmethylamino)methyl]cyclohexa-1,3-dien-1-yl]-N-ethyl-N-methylmethanimidamide?
The InChIKey is HJNZVNDSVHPDMZ-HMMYKYKNSA-N. The full InChI is InChI=1S/C18H27N3/c1-3-21(2)15-20-18-11-9-17(10-12-18)14-19-13-16-7-5-4-6-8-16/h4-7,9,11,15-16,19H,3,8,10,12-14H2,1-2H3/b20-15+.
What are the key properties of N'-[4-[(cyclohexa-2,4-dien-1-ylmethylamino)methyl]cyclohexa-1,3-dien-1-yl]-N-ethyl-N-methylmethanimidamide?
N'-[4-[(cyclohexa-2,4-dien-1-ylmethylamino)methyl]cyclohexa-1,3-dien-1-yl]-N-ethyl-N-methylmethanimidamide has a molecular weight of 285.44 g/mol, XLogP of 3.29, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-[(cyclohexa-2,4-dien-1-ylmethylamino)methyl]cyclohexa-1,3-dien-1-yl]-N-ethyl-N-methylmethanimidamide is sourced from PubChem (CID 145297840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).