N-[(Z)-4-(dimethylamino)-4-(2,6-dimethylcyclohexa-2,4-dien-1-yl)but-2-en-2-yl]-N'-methylmethanimidamide

C16H27N3 — CID 163243760

IUPACN-[(Z)-4-(dimethylamino)-4-(2,6-dimethylcyclohexa-2,4-dien-1-yl)but-2-en-2-yl]-N'-methylmethanimidamide
SMILESC/N=C/N/C(C)=C\C(C1C(C)=CC=CC1C)N(C)C
InChIInChI=1S/C16H27N3/c1-12-8-7-9-13(2)16(12)15(19(5)6)10-14(3)18-11-17-4/h7-12,15-16H,1-6H3,(H,17,18)/b14-10-
InChIKeySAUCMHLUWBZNTB-UVTDQMKNSA-N
MW261.41 g/mol
LogP2.84
Rot. Bonds5

About N-[(Z)-4-(dimethylamino)-4-(2,6-dimethylcyclohexa-2,4-dien-1-yl)but-2-en-2-yl]-N'-methylmethanimidamide

N-[(Z)-4-(dimethylamino)-4-(2,6-dimethylcyclohexa-2,4-dien-1-yl)but-2-en-2-yl]-N'-methylmethanimidamide (PubChem CID 163243760) has the molecular formula C16H27N3 and a molecular weight of 261.41 g/mol. Its IUPAC name is N-[(Z)-4-(dimethylamino)-4-(2,6-dimethylcyclohexa-2,4-dien-1-yl)but-2-en-2-yl]-N'-methylmethanimidamide.

Molecular Properties

Compound NameN-[(Z)-4-(dimethylamino)-4-(2,6-dimethylcyclohexa-2,4-dien-1-yl)but-2-en-2-yl]-N'-methylmethanimidamide
PubChem CID163243760
Molecular FormulaC16H27N3
Molecular Weight261.41 g/mol
Exact Mass261.22
IUPAC NameN-[(Z)-4-(dimethylamino)-4-(2,6-dimethylcyclohexa-2,4-dien-1-yl)but-2-en-2-yl]-N'-methylmethanimidamide
SMILESC/N=C/N/C(C)=C\C(C1C(C)=CC=CC1C)N(C)C
InChIInChI=1S/C16H27N3/c1-12-8-7-9-13(2)16(12)15(19(5)6)10-14(3)18-11-17-4/h7-12,15-16H,1-6H3,(H,17,18)/b14-10-
InChIKeySAUCMHLUWBZNTB-UVTDQMKNSA-N
XLogP2.84
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.41
LogP ≤ 52.84
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

N'-(aminomethyl)-N-[(2Z,4Z)-6-ethyl-7-methylocta-2,4-dien-3-yl]methanimidamide
CID 123432597
N'-methyl-N-[2-(methylideneamino)-2-(4-prop-1-en-2-ylcyclohexa-1,5-dien-1-yl)ethenyl]butanimidamide
CID 123663052
6-(2,3-Dimethylpent-4-enyl)-4-propyl-1,4-dihydropyrimidin-5-amine
CID 126599338
N-[(4Z,6Z)-6-methylocta-1,4,6-trien-2-yl]-N'-[(3E,5Z)-3-[(E)-prop-1-enyl]hepta-3,5-dien-2-yl]methanimidamide
CID 129294469
N'-methyl-N-[4-[3-(2-methylideneazetidin-1-yl)but-3-enyl]cyclohexa-2,4-dien-1-yl]methanimidamide
CID 132172385
N'-methyl-N-(4-propylcyclohexa-1,5-dien-1-yl)methanimidamide
CID 132185582
6-(3-Methylpent-4-en-2-yl)-4-propyl-1,4-dihydropyrimidin-5-amine
CID 145259351
N'-[4-[(cyclohexa-2,4-dien-1-ylmethylamino)methyl]cyclohexa-1,3-dien-1-yl]-N-ethyl-N-methylmethanimidamide
CID 145297840
ethane;6-ethyl-5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-4-methyl-1,4-dihydropyrimidine
CID 145622515
N-(1-amino-2-ethenylpentyl)-N'-(2-cyclohexa-1,5-dien-1-ylbutyl)methanimidamide
CID 146661126
6-[(1R)-cyclohexa-2,4-dien-1-yl]-5-methyl-1,4-dihydropyrimidine;ethane
CID 164543135
3,7-dimethyl-4-propan-2-yl-7,8-dihydro-4H-pyrido[2,3-d]pyrimidine
CID 166838377

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-4-(dimethylamino)-4-(2,6-dimethylcyclohexa-2,4-dien-1-yl)but-2-en-2-yl]-N'-methylmethanimidamide?
The IUPAC name of N-[(Z)-4-(dimethylamino)-4-(2,6-dimethylcyclohexa-2,4-dien-1-yl)but-2-en-2-yl]-N'-methylmethanimidamide (CID 163243760) is N-[(Z)-4-(dimethylamino)-4-(2,6-dimethylcyclohexa-2,4-dien-1-yl)but-2-en-2-yl]-N'-methylmethanimidamide.
What is the SMILES notation for N-[(Z)-4-(dimethylamino)-4-(2,6-dimethylcyclohexa-2,4-dien-1-yl)but-2-en-2-yl]-N'-methylmethanimidamide?
The canonical SMILES for N-[(Z)-4-(dimethylamino)-4-(2,6-dimethylcyclohexa-2,4-dien-1-yl)but-2-en-2-yl]-N'-methylmethanimidamide is C/N=C/N/C(C)=C\C(C1C(C)=CC=CC1C)N(C)C.
What is the InChIKey of N-[(Z)-4-(dimethylamino)-4-(2,6-dimethylcyclohexa-2,4-dien-1-yl)but-2-en-2-yl]-N'-methylmethanimidamide?
The InChIKey is SAUCMHLUWBZNTB-UVTDQMKNSA-N. The full InChI is InChI=1S/C16H27N3/c1-12-8-7-9-13(2)16(12)15(19(5)6)10-14(3)18-11-17-4/h7-12,15-16H,1-6H3,(H,17,18)/b14-10-.
What are the key properties of N-[(Z)-4-(dimethylamino)-4-(2,6-dimethylcyclohexa-2,4-dien-1-yl)but-2-en-2-yl]-N'-methylmethanimidamide?
N-[(Z)-4-(dimethylamino)-4-(2,6-dimethylcyclohexa-2,4-dien-1-yl)but-2-en-2-yl]-N'-methylmethanimidamide has a molecular weight of 261.41 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-4-(dimethylamino)-4-(2,6-dimethylcyclohexa-2,4-dien-1-yl)but-2-en-2-yl]-N'-methylmethanimidamide is sourced from PubChem (CID 163243760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).