N'-[N-ethyl-N'-[(1S)-4-ethyl-1-methylcyclohexa-2,4-dien-1-yl]carbamimidoyl]-N,N-dimethylpropanimidamide

C17H30N4 — CID 176533146

IUPACN'-[N-ethyl-N'-[(1S)-4-ethyl-1-methylcyclohexa-2,4-dien-1-yl]carbamimidoyl]-N,N-dimethylpropanimidamide
SMILESCCN/C(N=C(CC)N(C)C)=N\[C@]1(C)C=CC(CC)=CC1
InChIInChI=1S/C17H30N4/c1-7-14-10-12-17(4,13-11-14)20-16(18-9-3)19-15(8-2)21(5)6/h10-12H,7-9,13H2,1-6H3,(H,18,20)/t17-/m1/s1
InChIKeyMFWOYYQIRIYWRA-QGZVFWFLSA-N
MW290.45 g/mol
LogP3.38
Rot. Bonds4

About N'-[N-ethyl-N'-[(1S)-4-ethyl-1-methylcyclohexa-2,4-dien-1-yl]carbamimidoyl]-N,N-dimethylpropanimidamide

N'-[N-ethyl-N'-[(1S)-4-ethyl-1-methylcyclohexa-2,4-dien-1-yl]carbamimidoyl]-N,N-dimethylpropanimidamide (PubChem CID 176533146) has the molecular formula C17H30N4 and a molecular weight of 290.45 g/mol. Its IUPAC name is N'-[N-ethyl-N'-[(1S)-4-ethyl-1-methylcyclohexa-2,4-dien-1-yl]carbamimidoyl]-N,N-dimethylpropanimidamide.

Molecular Properties

Compound NameN'-[N-ethyl-N'-[(1S)-4-ethyl-1-methylcyclohexa-2,4-dien-1-yl]carbamimidoyl]-N,N-dimethylpropanimidamide
PubChem CID176533146
Molecular FormulaC17H30N4
Molecular Weight290.45 g/mol
Exact Mass290.25
IUPAC NameN'-[N-ethyl-N'-[(1S)-4-ethyl-1-methylcyclohexa-2,4-dien-1-yl]carbamimidoyl]-N,N-dimethylpropanimidamide
SMILESCCN/C(N=C(CC)N(C)C)=N\[C@]1(C)C=CC(CC)=CC1
InChIInChI=1S/C17H30N4/c1-7-14-10-12-17(4,13-11-14)20-16(18-9-3)19-15(8-2)21(5)6/h10-12H,7-9,13H2,1-6H3,(H,18,20)/t17-/m1/s1
InChIKeyMFWOYYQIRIYWRA-QGZVFWFLSA-N
XLogP3.38
TPSA39.99 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.45
LogP ≤ 53.38
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'-[N-ethyl-N'-[(1S)-4-ethyl-1-methylcyclohexa-2,4-dien-1-yl]carbamimidoyl]-N,N-dimethylpropanimidamide?
The IUPAC name of N'-[N-ethyl-N'-[(1S)-4-ethyl-1-methylcyclohexa-2,4-dien-1-yl]carbamimidoyl]-N,N-dimethylpropanimidamide (CID 176533146) is N'-[N-ethyl-N'-[(1S)-4-ethyl-1-methylcyclohexa-2,4-dien-1-yl]carbamimidoyl]-N,N-dimethylpropanimidamide.
What is the SMILES notation for N'-[N-ethyl-N'-[(1S)-4-ethyl-1-methylcyclohexa-2,4-dien-1-yl]carbamimidoyl]-N,N-dimethylpropanimidamide?
The canonical SMILES for N'-[N-ethyl-N'-[(1S)-4-ethyl-1-methylcyclohexa-2,4-dien-1-yl]carbamimidoyl]-N,N-dimethylpropanimidamide is CCN/C(N=C(CC)N(C)C)=N\[C@]1(C)C=CC(CC)=CC1.
What is the InChIKey of N'-[N-ethyl-N'-[(1S)-4-ethyl-1-methylcyclohexa-2,4-dien-1-yl]carbamimidoyl]-N,N-dimethylpropanimidamide?
The InChIKey is MFWOYYQIRIYWRA-QGZVFWFLSA-N. The full InChI is InChI=1S/C17H30N4/c1-7-14-10-12-17(4,13-11-14)20-16(18-9-3)19-15(8-2)21(5)6/h10-12H,7-9,13H2,1-6H3,(H,18,20)/t17-/m1/s1.
What are the key properties of N'-[N-ethyl-N'-[(1S)-4-ethyl-1-methylcyclohexa-2,4-dien-1-yl]carbamimidoyl]-N,N-dimethylpropanimidamide?
N'-[N-ethyl-N'-[(1S)-4-ethyl-1-methylcyclohexa-2,4-dien-1-yl]carbamimidoyl]-N,N-dimethylpropanimidamide has a molecular weight of 290.45 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[N-ethyl-N'-[(1S)-4-ethyl-1-methylcyclohexa-2,4-dien-1-yl]carbamimidoyl]-N,N-dimethylpropanimidamide is sourced from PubChem (CID 176533146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).