2-but-2-enylidene-1-ethyl-3,6-dimethylidene-7-pent-3-en-2-ylazepane

C19H29N — CID 123212603

IUPAC2-but-2-enylidene-1-ethyl-3,6-dimethylidene-7-pent-3-en-2-ylazepane
SMILESC=C1CCC(=C)C(C(C)C=CC)N(CC)C1=CC=CC
InChIInChI=1S/C19H29N/c1-7-10-12-18-15(4)13-14-17(6)19(20(18)9-3)16(5)11-8-2/h7-8,10-12,16,19H,4,6,9,13-14H2,1-3,5H3
InChIKeyNFUKXCMTTQORLH-UHFFFAOYSA-N
MW271.45 g/mol
LogP5.26
Rot. Bonds4

About 2-but-2-enylidene-1-ethyl-3,6-dimethylidene-7-pent-3-en-2-ylazepane

2-but-2-enylidene-1-ethyl-3,6-dimethylidene-7-pent-3-en-2-ylazepane (PubChem CID 123212603) has the molecular formula C19H29N and a molecular weight of 271.45 g/mol. Its IUPAC name is 2-but-2-enylidene-1-ethyl-3,6-dimethylidene-7-pent-3-en-2-ylazepane.

Molecular Properties

Compound Name2-but-2-enylidene-1-ethyl-3,6-dimethylidene-7-pent-3-en-2-ylazepane
PubChem CID123212603
Molecular FormulaC19H29N
Molecular Weight271.45 g/mol
Exact Mass271.23
IUPAC Name2-but-2-enylidene-1-ethyl-3,6-dimethylidene-7-pent-3-en-2-ylazepane
SMILESC=C1CCC(=C)C(C(C)C=CC)N(CC)C1=CC=CC
InChIInChI=1S/C19H29N/c1-7-10-12-18-15(4)13-14-17(6)19(20(18)9-3)16(5)11-8-2/h7-8,10-12,16,19H,4,6,9,13-14H2,1-3,5H3
InChIKeyNFUKXCMTTQORLH-UHFFFAOYSA-N
XLogP5.26
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500271.45
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-but-2-enylidene-1-ethyl-3,6-dimethylidene-7-pent-3-en-2-ylazepane?
The IUPAC name of 2-but-2-enylidene-1-ethyl-3,6-dimethylidene-7-pent-3-en-2-ylazepane (CID 123212603) is 2-but-2-enylidene-1-ethyl-3,6-dimethylidene-7-pent-3-en-2-ylazepane.
What is the SMILES notation for 2-but-2-enylidene-1-ethyl-3,6-dimethylidene-7-pent-3-en-2-ylazepane?
The canonical SMILES for 2-but-2-enylidene-1-ethyl-3,6-dimethylidene-7-pent-3-en-2-ylazepane is C=C1CCC(=C)C(C(C)C=CC)N(CC)C1=CC=CC.
What is the InChIKey of 2-but-2-enylidene-1-ethyl-3,6-dimethylidene-7-pent-3-en-2-ylazepane?
The InChIKey is NFUKXCMTTQORLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N/c1-7-10-12-18-15(4)13-14-17(6)19(20(18)9-3)16(5)11-8-2/h7-8,10-12,16,19H,4,6,9,13-14H2,1-3,5H3.
What are the key properties of 2-but-2-enylidene-1-ethyl-3,6-dimethylidene-7-pent-3-en-2-ylazepane?
2-but-2-enylidene-1-ethyl-3,6-dimethylidene-7-pent-3-en-2-ylazepane has a molecular weight of 271.45 g/mol, XLogP of 5.26, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-2-enylidene-1-ethyl-3,6-dimethylidene-7-pent-3-en-2-ylazepane is sourced from PubChem (CID 123212603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).