4-(2-cyclopentylazepan-1-yl)-N-ethyl-4-iminobut-2-en-2-amine

C17H31N3 — CID 174023151

IUPAC4-(2-cyclopentylazepan-1-yl)-N-ethyl-4-iminobut-2-en-2-amine
SMILES[H]/N=C(\C=C(C)NCC)N1CCCCCC1C1CCCC1
InChIInChI=1S/C17H31N3/c1-3-19-14(2)13-17(18)20-12-8-4-5-11-16(20)15-9-6-7-10-15/h13,15-16,18-19H,3-12H2,1-2H3/b14-13?,18-17+
InChIKeyAVMHPQHBAZYOMK-AREFSBGESA-N
MW277.46 g/mol
LogP3.91
Rot. Bonds4

About 4-(2-cyclopentylazepan-1-yl)-N-ethyl-4-iminobut-2-en-2-amine

4-(2-cyclopentylazepan-1-yl)-N-ethyl-4-iminobut-2-en-2-amine (PubChem CID 174023151) has the molecular formula C17H31N3 and a molecular weight of 277.46 g/mol. Its IUPAC name is 4-(2-cyclopentylazepan-1-yl)-N-ethyl-4-iminobut-2-en-2-amine.

Molecular Properties

Compound Name4-(2-cyclopentylazepan-1-yl)-N-ethyl-4-iminobut-2-en-2-amine
PubChem CID174023151
Molecular FormulaC17H31N3
Molecular Weight277.46 g/mol
Exact Mass277.25
IUPAC Name4-(2-cyclopentylazepan-1-yl)-N-ethyl-4-iminobut-2-en-2-amine
SMILES[H]/N=C(\C=C(C)NCC)N1CCCCCC1C1CCCC1
InChIInChI=1S/C17H31N3/c1-3-19-14(2)13-17(18)20-12-8-4-5-11-16(20)15-9-6-7-10-15/h13,15-16,18-19H,3-12H2,1-2H3/b14-13?,18-17+
InChIKeyAVMHPQHBAZYOMK-AREFSBGESA-N
XLogP3.91
TPSA39.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.46
LogP ≤ 53.91
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

N-[(Z)-4-imino-4-(2-methylpiperidin-1-yl)but-2-en-2-yl]-2-methylcyclopentan-1-amine
CID 167048108

Frequently Asked Questions

What is the IUPAC name of 4-(2-cyclopentylazepan-1-yl)-N-ethyl-4-iminobut-2-en-2-amine?
The IUPAC name of 4-(2-cyclopentylazepan-1-yl)-N-ethyl-4-iminobut-2-en-2-amine (CID 174023151) is 4-(2-cyclopentylazepan-1-yl)-N-ethyl-4-iminobut-2-en-2-amine.
What is the SMILES notation for 4-(2-cyclopentylazepan-1-yl)-N-ethyl-4-iminobut-2-en-2-amine?
The canonical SMILES for 4-(2-cyclopentylazepan-1-yl)-N-ethyl-4-iminobut-2-en-2-amine is [H]/N=C(\C=C(C)NCC)N1CCCCCC1C1CCCC1.
What is the InChIKey of 4-(2-cyclopentylazepan-1-yl)-N-ethyl-4-iminobut-2-en-2-amine?
The InChIKey is AVMHPQHBAZYOMK-AREFSBGESA-N. The full InChI is InChI=1S/C17H31N3/c1-3-19-14(2)13-17(18)20-12-8-4-5-11-16(20)15-9-6-7-10-15/h13,15-16,18-19H,3-12H2,1-2H3/b14-13?,18-17+.
What are the key properties of 4-(2-cyclopentylazepan-1-yl)-N-ethyl-4-iminobut-2-en-2-amine?
4-(2-cyclopentylazepan-1-yl)-N-ethyl-4-iminobut-2-en-2-amine has a molecular weight of 277.46 g/mol, XLogP of 3.91, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-cyclopentylazepan-1-yl)-N-ethyl-4-iminobut-2-en-2-amine is sourced from PubChem (CID 174023151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).