N-[3-[4-(but-1-en-2-ylamino)cyclohexa-1,3-dien-1-yl]prop-1-en-2-yl]-N'-(3,3-dimethylbutyl)ethanimidamide

C21H35N3 — CID 143053469

IUPACN-[3-[4-(but-1-en-2-ylamino)cyclohexa-1,3-dien-1-yl]prop-1-en-2-yl]-N'-(3,3-dimethylbutyl)ethanimidamide
SMILESC=C(CC)NC1=CC=C(CC(=C)N/C(C)=N/CCC(C)(C)C)CC1
InChIInChI=1S/C21H35N3/c1-8-16(2)24-20-11-9-19(10-12-20)15-17(3)23-18(4)22-14-13-21(5,6)7/h9,11,24H,2-3,8,10,12-15H2,1,4-7H3,(H,22,23)
InChIKeyICIZBENUPWQCIQ-UHFFFAOYSA-N
MW329.53 g/mol
LogP5.45
Rot. Bonds8

About N-[3-[4-(but-1-en-2-ylamino)cyclohexa-1,3-dien-1-yl]prop-1-en-2-yl]-N'-(3,3-dimethylbutyl)ethanimidamide

N-[3-[4-(but-1-en-2-ylamino)cyclohexa-1,3-dien-1-yl]prop-1-en-2-yl]-N'-(3,3-dimethylbutyl)ethanimidamide (PubChem CID 143053469) has the molecular formula C21H35N3 and a molecular weight of 329.53 g/mol. Its IUPAC name is N-[3-[4-(but-1-en-2-ylamino)cyclohexa-1,3-dien-1-yl]prop-1-en-2-yl]-N'-(3,3-dimethylbutyl)ethanimidamide.

Molecular Properties

Compound NameN-[3-[4-(but-1-en-2-ylamino)cyclohexa-1,3-dien-1-yl]prop-1-en-2-yl]-N'-(3,3-dimethylbutyl)ethanimidamide
PubChem CID143053469
Molecular FormulaC21H35N3
Molecular Weight329.53 g/mol
Exact Mass329.28
IUPAC NameN-[3-[4-(but-1-en-2-ylamino)cyclohexa-1,3-dien-1-yl]prop-1-en-2-yl]-N'-(3,3-dimethylbutyl)ethanimidamide
SMILESC=C(CC)NC1=CC=C(CC(=C)N/C(C)=N/CCC(C)(C)C)CC1
InChIInChI=1S/C21H35N3/c1-8-16(2)24-20-11-9-19(10-12-20)15-17(3)23-18(4)22-14-13-21(5,6)7/h9,11,24H,2-3,8,10,12-15H2,1,4-7H3,(H,22,23)
InChIKeyICIZBENUPWQCIQ-UHFFFAOYSA-N
XLogP5.45
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.53
LogP ≤ 55.45
H-Bond Donors ≤ 52
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

(2E)-N'-(3-cyclohexa-1,3-dien-1-ylbut-3-enyl)-4-methyl-N-(4-methylcyclohexa-1,5-dien-1-yl)hexa-2,5-dienimidamide
CID 90813969
(5Z)-4,7-ditert-butyl-5-ethylidene-2-methyl-1,4-dihydro-1,3-diazepine
CID 123273723
N-[(3Z)-3-(aminomethyl)penta-1,3-dien-2-yl]-N'-[3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)propyl]pentanimidamide
CID 123483519
2-methyl-8-methylidene-7-nona-3,6,8-trienyl-4-propyl-4,5-dihydro-1H-1,3-diazocine
CID 123682734
N-[(E)-4-(aminomethyl)-4-ethylhex-2-en-2-yl]-2-methyl-N'-propylpropanimidamide
CID 123959851
N-[(Z)-1-(cyclopenten-1-yl)prop-1-enyl]-N'-methylethanimidamide
CID 134424189
N-[(E)-9-(dimethylamino)-4-methylidenenon-2-en-2-yl]-N'-methylethanimidamide;ethane
CID 155696643
N-[(3E,6Z)-3-tert-butyl-6-methyl-5-methylideneocta-1,3,6-trien-4-yl]-N'-(4-methylcyclohexyl)ethanimidamide
CID 156099367
(Z)-N-but-1-en-2-yl-N'-[(4-ethylcyclopenta-1,3-dien-1-yl)methyl]but-2-enimidamide
CID 156480061
N'-methyl-N-[(6E)-6-methylnona-1,6-dien-2-yl]ethanimidamide
CID 156544655
4-methyl-5-N-(2-methyl-4-propa-1,2-dienylcyclopenta-1,4-dien-1-yl)-2-N-prop-1-en-2-yl-3,4-dihydropyridine-2,5-diamine
CID 176525253
N'-(3-ethyl-2,3-dimethyl-2-propan-2-ylpentyl)-N-[(2Z)-4-methylpenta-2,4-dien-2-yl]ethanimidamide
CID 142469666

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(but-1-en-2-ylamino)cyclohexa-1,3-dien-1-yl]prop-1-en-2-yl]-N'-(3,3-dimethylbutyl)ethanimidamide?
The IUPAC name of N-[3-[4-(but-1-en-2-ylamino)cyclohexa-1,3-dien-1-yl]prop-1-en-2-yl]-N'-(3,3-dimethylbutyl)ethanimidamide (CID 143053469) is N-[3-[4-(but-1-en-2-ylamino)cyclohexa-1,3-dien-1-yl]prop-1-en-2-yl]-N'-(3,3-dimethylbutyl)ethanimidamide.
What is the SMILES notation for N-[3-[4-(but-1-en-2-ylamino)cyclohexa-1,3-dien-1-yl]prop-1-en-2-yl]-N'-(3,3-dimethylbutyl)ethanimidamide?
The canonical SMILES for N-[3-[4-(but-1-en-2-ylamino)cyclohexa-1,3-dien-1-yl]prop-1-en-2-yl]-N'-(3,3-dimethylbutyl)ethanimidamide is C=C(CC)NC1=CC=C(CC(=C)N/C(C)=N/CCC(C)(C)C)CC1.
What is the InChIKey of N-[3-[4-(but-1-en-2-ylamino)cyclohexa-1,3-dien-1-yl]prop-1-en-2-yl]-N'-(3,3-dimethylbutyl)ethanimidamide?
The InChIKey is ICIZBENUPWQCIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N3/c1-8-16(2)24-20-11-9-19(10-12-20)15-17(3)23-18(4)22-14-13-21(5,6)7/h9,11,24H,2-3,8,10,12-15H2,1,4-7H3,(H,22,23).
What are the key properties of N-[3-[4-(but-1-en-2-ylamino)cyclohexa-1,3-dien-1-yl]prop-1-en-2-yl]-N'-(3,3-dimethylbutyl)ethanimidamide?
N-[3-[4-(but-1-en-2-ylamino)cyclohexa-1,3-dien-1-yl]prop-1-en-2-yl]-N'-(3,3-dimethylbutyl)ethanimidamide has a molecular weight of 329.53 g/mol, XLogP of 5.45, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(but-1-en-2-ylamino)cyclohexa-1,3-dien-1-yl]prop-1-en-2-yl]-N'-(3,3-dimethylbutyl)ethanimidamide is sourced from PubChem (CID 143053469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).