N'-ethyl-3,3-dimethyl-N-[1-(2-methyl-4-propylcyclohexa-2,4-dien-1-yl)ethenyl]cyclopenta-1,4-diene-1-carboximidamide

C22H32N2 — CID 167149073

IUPACN'-ethyl-3,3-dimethyl-N-[1-(2-methyl-4-propylcyclohexa-2,4-dien-1-yl)ethenyl]cyclopenta-1,4-diene-1-carboximidamide
SMILESC=C(N/C(=N/CC)C1=CC(C)(C)C=C1)C1CC=C(CCC)C=C1C
InChIInChI=1S/C22H32N2/c1-7-9-18-10-11-20(16(3)14-18)17(4)24-21(23-8-2)19-12-13-22(5,6)15-19/h10,12-15,20H,4,7-9,11H2,1-3,5-6H3,(H,23,24)
InChIKeyYUAAJCSQSKBMKO-UHFFFAOYSA-N
MW324.51 g/mol
LogP5.72
Rot. Bonds6

About N'-ethyl-3,3-dimethyl-N-[1-(2-methyl-4-propylcyclohexa-2,4-dien-1-yl)ethenyl]cyclopenta-1,4-diene-1-carboximidamide

N'-ethyl-3,3-dimethyl-N-[1-(2-methyl-4-propylcyclohexa-2,4-dien-1-yl)ethenyl]cyclopenta-1,4-diene-1-carboximidamide (PubChem CID 167149073) has the molecular formula C22H32N2 and a molecular weight of 324.51 g/mol. Its IUPAC name is N'-ethyl-3,3-dimethyl-N-[1-(2-methyl-4-propylcyclohexa-2,4-dien-1-yl)ethenyl]cyclopenta-1,4-diene-1-carboximidamide.

Molecular Properties

Compound NameN'-ethyl-3,3-dimethyl-N-[1-(2-methyl-4-propylcyclohexa-2,4-dien-1-yl)ethenyl]cyclopenta-1,4-diene-1-carboximidamide
PubChem CID167149073
Molecular FormulaC22H32N2
Molecular Weight324.51 g/mol
Exact Mass324.26
IUPAC NameN'-ethyl-3,3-dimethyl-N-[1-(2-methyl-4-propylcyclohexa-2,4-dien-1-yl)ethenyl]cyclopenta-1,4-diene-1-carboximidamide
SMILESC=C(N/C(=N/CC)C1=CC(C)(C)C=C1)C1CC=C(CCC)C=C1C
InChIInChI=1S/C22H32N2/c1-7-9-18-10-11-20(16(3)14-18)17(4)24-21(23-8-2)19-12-13-22(5,6)15-19/h10,12-15,20H,4,7-9,11H2,1-3,5-6H3,(H,23,24)
InChIKeyYUAAJCSQSKBMKO-UHFFFAOYSA-N
XLogP5.72
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.51
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-ethyl-3,3-dimethyl-N-[1-(2-methyl-4-propylcyclohexa-2,4-dien-1-yl)ethenyl]cyclopenta-1,4-diene-1-carboximidamide?
The IUPAC name of N'-ethyl-3,3-dimethyl-N-[1-(2-methyl-4-propylcyclohexa-2,4-dien-1-yl)ethenyl]cyclopenta-1,4-diene-1-carboximidamide (CID 167149073) is N'-ethyl-3,3-dimethyl-N-[1-(2-methyl-4-propylcyclohexa-2,4-dien-1-yl)ethenyl]cyclopenta-1,4-diene-1-carboximidamide.
What is the SMILES notation for N'-ethyl-3,3-dimethyl-N-[1-(2-methyl-4-propylcyclohexa-2,4-dien-1-yl)ethenyl]cyclopenta-1,4-diene-1-carboximidamide?
The canonical SMILES for N'-ethyl-3,3-dimethyl-N-[1-(2-methyl-4-propylcyclohexa-2,4-dien-1-yl)ethenyl]cyclopenta-1,4-diene-1-carboximidamide is C=C(N/C(=N/CC)C1=CC(C)(C)C=C1)C1CC=C(CCC)C=C1C.
What is the InChIKey of N'-ethyl-3,3-dimethyl-N-[1-(2-methyl-4-propylcyclohexa-2,4-dien-1-yl)ethenyl]cyclopenta-1,4-diene-1-carboximidamide?
The InChIKey is YUAAJCSQSKBMKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2/c1-7-9-18-10-11-20(16(3)14-18)17(4)24-21(23-8-2)19-12-13-22(5,6)15-19/h10,12-15,20H,4,7-9,11H2,1-3,5-6H3,(H,23,24).
What are the key properties of N'-ethyl-3,3-dimethyl-N-[1-(2-methyl-4-propylcyclohexa-2,4-dien-1-yl)ethenyl]cyclopenta-1,4-diene-1-carboximidamide?
N'-ethyl-3,3-dimethyl-N-[1-(2-methyl-4-propylcyclohexa-2,4-dien-1-yl)ethenyl]cyclopenta-1,4-diene-1-carboximidamide has a molecular weight of 324.51 g/mol, XLogP of 5.72, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N'-ethyl-3,3-dimethyl-N-[1-(2-methyl-4-propylcyclohexa-2,4-dien-1-yl)ethenyl]cyclopenta-1,4-diene-1-carboximidamide is sourced from PubChem (CID 167149073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).