3-[2-[2-but-2-enyl-3-(3,3-dimethylpent-4-en-2-yl)cyclopropyl]ethyl]-1,7-dimethyl-2,3,4,7-tetrahydroazepine

C24H41N — CID 91440885

IUPAC3-[2-[2-but-2-enyl-3-(3,3-dimethylpent-4-en-2-yl)cyclopropyl]ethyl]-1,7-dimethyl-2,3,4,7-tetrahydroazepine
SMILESC=CC(C)(C)C(C)C1C(CC=CC)C1CCC1CC=CC(C)N(C)C1
InChIInChI=1S/C24H41N/c1-8-10-14-21-22(23(21)19(4)24(5,6)9-2)16-15-20-13-11-12-18(3)25(7)17-20/h8-12,18-23H,2,13-17H2,1,3-7H3
InChIKeyUANPOVXWUXWOTE-UHFFFAOYSA-N
MW343.60 g/mol
LogP6.34
Rot. Bonds8

About 3-[2-[2-but-2-enyl-3-(3,3-dimethylpent-4-en-2-yl)cyclopropyl]ethyl]-1,7-dimethyl-2,3,4,7-tetrahydroazepine

3-[2-[2-but-2-enyl-3-(3,3-dimethylpent-4-en-2-yl)cyclopropyl]ethyl]-1,7-dimethyl-2,3,4,7-tetrahydroazepine (PubChem CID 91440885) has the molecular formula C24H41N and a molecular weight of 343.60 g/mol. Its IUPAC name is 3-[2-[2-but-2-enyl-3-(3,3-dimethylpent-4-en-2-yl)cyclopropyl]ethyl]-1,7-dimethyl-2,3,4,7-tetrahydroazepine.

Molecular Properties

Compound Name3-[2-[2-but-2-enyl-3-(3,3-dimethylpent-4-en-2-yl)cyclopropyl]ethyl]-1,7-dimethyl-2,3,4,7-tetrahydroazepine
PubChem CID91440885
Molecular FormulaC24H41N
Molecular Weight343.60 g/mol
Exact Mass343.32
IUPAC Name3-[2-[2-but-2-enyl-3-(3,3-dimethylpent-4-en-2-yl)cyclopropyl]ethyl]-1,7-dimethyl-2,3,4,7-tetrahydroazepine
SMILESC=CC(C)(C)C(C)C1C(CC=CC)C1CCC1CC=CC(C)N(C)C1
InChIInChI=1S/C24H41N/c1-8-10-14-21-22(23(21)19(4)24(5,6)9-2)16-15-20-13-11-12-18(3)25(7)17-20/h8-12,18-23H,2,13-17H2,1,3-7H3
InChIKeyUANPOVXWUXWOTE-UHFFFAOYSA-N
XLogP6.34
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.60
LogP ≤ 56.34
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 3-[2-[2-but-2-enyl-3-(3,3-dimethylpent-4-en-2-yl)cyclopropyl]ethyl]-1,7-dimethyl-2,3,4,7-tetrahydroazepine?
The IUPAC name of 3-[2-[2-but-2-enyl-3-(3,3-dimethylpent-4-en-2-yl)cyclopropyl]ethyl]-1,7-dimethyl-2,3,4,7-tetrahydroazepine (CID 91440885) is 3-[2-[2-but-2-enyl-3-(3,3-dimethylpent-4-en-2-yl)cyclopropyl]ethyl]-1,7-dimethyl-2,3,4,7-tetrahydroazepine.
What is the SMILES notation for 3-[2-[2-but-2-enyl-3-(3,3-dimethylpent-4-en-2-yl)cyclopropyl]ethyl]-1,7-dimethyl-2,3,4,7-tetrahydroazepine?
The canonical SMILES for 3-[2-[2-but-2-enyl-3-(3,3-dimethylpent-4-en-2-yl)cyclopropyl]ethyl]-1,7-dimethyl-2,3,4,7-tetrahydroazepine is C=CC(C)(C)C(C)C1C(CC=CC)C1CCC1CC=CC(C)N(C)C1.
What is the InChIKey of 3-[2-[2-but-2-enyl-3-(3,3-dimethylpent-4-en-2-yl)cyclopropyl]ethyl]-1,7-dimethyl-2,3,4,7-tetrahydroazepine?
The InChIKey is UANPOVXWUXWOTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H41N/c1-8-10-14-21-22(23(21)19(4)24(5,6)9-2)16-15-20-13-11-12-18(3)25(7)17-20/h8-12,18-23H,2,13-17H2,1,3-7H3.
What are the key properties of 3-[2-[2-but-2-enyl-3-(3,3-dimethylpent-4-en-2-yl)cyclopropyl]ethyl]-1,7-dimethyl-2,3,4,7-tetrahydroazepine?
3-[2-[2-but-2-enyl-3-(3,3-dimethylpent-4-en-2-yl)cyclopropyl]ethyl]-1,7-dimethyl-2,3,4,7-tetrahydroazepine has a molecular weight of 343.60 g/mol, XLogP of 6.34, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-but-2-enyl-3-(3,3-dimethylpent-4-en-2-yl)cyclopropyl]ethyl]-1,7-dimethyl-2,3,4,7-tetrahydroazepine is sourced from PubChem (CID 91440885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).