N-(1-amino-2-ethenylpentyl)-N'-(2-cyclohexa-1,5-dien-1-ylbutyl)methanimidamide

C18H31N3 — CID 146661126

IUPACN-(1-amino-2-ethenylpentyl)-N'-(2-cyclohexa-1,5-dien-1-ylbutyl)methanimidamide
SMILESC=CC(CCC)C(N)N/C=N/CC(CC)C1=CCCC=C1
InChIInChI=1S/C18H31N3/c1-4-10-15(5-2)18(19)21-14-20-13-16(6-3)17-11-8-7-9-12-17/h5,8,11-12,14-16,18H,2,4,6-7,9-10,13,19H2,1,3H3,(H,20,21)
InChIKeyKWHKNLJKVMNLGR-UHFFFAOYSA-N
MW289.47 g/mol
LogP3.79
Rot. Bonds10

About N-(1-amino-2-ethenylpentyl)-N'-(2-cyclohexa-1,5-dien-1-ylbutyl)methanimidamide

N-(1-amino-2-ethenylpentyl)-N'-(2-cyclohexa-1,5-dien-1-ylbutyl)methanimidamide (PubChem CID 146661126) has the molecular formula C18H31N3 and a molecular weight of 289.47 g/mol. Its IUPAC name is N-(1-amino-2-ethenylpentyl)-N'-(2-cyclohexa-1,5-dien-1-ylbutyl)methanimidamide.

Molecular Properties

Compound NameN-(1-amino-2-ethenylpentyl)-N'-(2-cyclohexa-1,5-dien-1-ylbutyl)methanimidamide
PubChem CID146661126
Molecular FormulaC18H31N3
Molecular Weight289.47 g/mol
Exact Mass289.25
IUPAC NameN-(1-amino-2-ethenylpentyl)-N'-(2-cyclohexa-1,5-dien-1-ylbutyl)methanimidamide
SMILESC=CC(CCC)C(N)N/C=N/CC(CC)C1=CCCC=C1
InChIInChI=1S/C18H31N3/c1-4-10-15(5-2)18(19)21-14-20-13-16(6-3)17-11-8-7-9-12-17/h5,8,11-12,14-16,18H,2,4,6-7,9-10,13,19H2,1,3H3,(H,20,21)
InChIKeyKWHKNLJKVMNLGR-UHFFFAOYSA-N
XLogP3.79
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.47
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(1-amino-2-ethenylpentyl)-N'-(2-cyclohexa-1,5-dien-1-ylbutyl)methanimidamide?
The IUPAC name of N-(1-amino-2-ethenylpentyl)-N'-(2-cyclohexa-1,5-dien-1-ylbutyl)methanimidamide (CID 146661126) is N-(1-amino-2-ethenylpentyl)-N'-(2-cyclohexa-1,5-dien-1-ylbutyl)methanimidamide.
What is the SMILES notation for N-(1-amino-2-ethenylpentyl)-N'-(2-cyclohexa-1,5-dien-1-ylbutyl)methanimidamide?
The canonical SMILES for N-(1-amino-2-ethenylpentyl)-N'-(2-cyclohexa-1,5-dien-1-ylbutyl)methanimidamide is C=CC(CCC)C(N)N/C=N/CC(CC)C1=CCCC=C1.
What is the InChIKey of N-(1-amino-2-ethenylpentyl)-N'-(2-cyclohexa-1,5-dien-1-ylbutyl)methanimidamide?
The InChIKey is KWHKNLJKVMNLGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3/c1-4-10-15(5-2)18(19)21-14-20-13-16(6-3)17-11-8-7-9-12-17/h5,8,11-12,14-16,18H,2,4,6-7,9-10,13,19H2,1,3H3,(H,20,21).
What are the key properties of N-(1-amino-2-ethenylpentyl)-N'-(2-cyclohexa-1,5-dien-1-ylbutyl)methanimidamide?
N-(1-amino-2-ethenylpentyl)-N'-(2-cyclohexa-1,5-dien-1-ylbutyl)methanimidamide has a molecular weight of 289.47 g/mol, XLogP of 3.79, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-2-ethenylpentyl)-N'-(2-cyclohexa-1,5-dien-1-ylbutyl)methanimidamide is sourced from PubChem (CID 146661126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).