2-butyl-4-methylidene-7-(3-propylhexyl)-2,3-dihydroazepine;ethane;pent-1-en-3-one

C29H55NO — CID 142121861

IUPAC2-butyl-4-methylidene-7-(3-propylhexyl)-2,3-dihydroazepine;ethane;pent-1-en-3-one
SMILESC=C1C=CC(CCC(CCC)CCC)=NC(CCCC)C1.C=CC(=O)CC.CC.CC
InChIInChI=1S/C20H35N.C5H8O.2C2H6/c1-5-8-11-20-16-17(4)12-14-19(21-20)15-13-18(9-6-2)10-7-3;1-3-5(6)4-2;2*1-2/h12,14,18,20H,4-11,13,15-16H2,1-3H3;3H,1,4H2,2H3;2*1-2H3
InChIKeyNMBHZEMXYFPLCN-UHFFFAOYSA-N
MW433.77 g/mol
LogP9.70
Rot. Bonds12

About 2-butyl-4-methylidene-7-(3-propylhexyl)-2,3-dihydroazepine;ethane;pent-1-en-3-one

2-butyl-4-methylidene-7-(3-propylhexyl)-2,3-dihydroazepine;ethane;pent-1-en-3-one (PubChem CID 142121861) has the molecular formula C29H55NO and a molecular weight of 433.77 g/mol. Its IUPAC name is 2-butyl-4-methylidene-7-(3-propylhexyl)-2,3-dihydroazepine;ethane;pent-1-en-3-one.

Molecular Properties

Compound Name2-butyl-4-methylidene-7-(3-propylhexyl)-2,3-dihydroazepine;ethane;pent-1-en-3-one
PubChem CID142121861
Molecular FormulaC29H55NO
Molecular Weight433.77 g/mol
Exact Mass433.43
IUPAC Name2-butyl-4-methylidene-7-(3-propylhexyl)-2,3-dihydroazepine;ethane;pent-1-en-3-one
SMILESC=C1C=CC(CCC(CCC)CCC)=NC(CCCC)C1.C=CC(=O)CC.CC.CC
InChIInChI=1S/C20H35N.C5H8O.2C2H6/c1-5-8-11-20-16-17(4)12-14-19(21-20)15-13-18(9-6-2)10-7-3;1-3-5(6)4-2;2*1-2/h12,14,18,20H,4-11,13,15-16H2,1-3H3;3H,1,4H2,2H3;2*1-2H3
InChIKeyNMBHZEMXYFPLCN-UHFFFAOYSA-N
XLogP9.70
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.77
LogP ≤ 59.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[4-[[1-methyl-6-(3-methylcyclohex-2-en-1-yl)-3,4,4a,5-tetrahydro-2H-benzo[7]annulen-2-yl]imino]cyclohex-2-en-1-yl]propan-1-one
CID 91567738
1-(2-acetylcyclohexa-1,3-dien-1-yl)-2-(5,6,7,8,9,9a-hexahydro-4aH-cyclohepta[b]pyridin-2-yl)ethanone
CID 167279757
ethane;(E)-3-ethenyl-5-methyliminohex-3-en-2-one;3-methylhexane
CID 177053627
cyclobutyl-(3,5-dimethyl-3,4-dihydro-2H-1-benzazepin-9-yl)methanone
CID 156752497
2-methyl-4-[(7-methyl-4,9a-dihydro-3H-pyrido[3,4-b]indol-1-yl)methyl]-5-propan-2-ylcyclohexa-2,5-dien-1-one
CID 161287034

Frequently Asked Questions

What is the IUPAC name of 2-butyl-4-methylidene-7-(3-propylhexyl)-2,3-dihydroazepine;ethane;pent-1-en-3-one?
The IUPAC name of 2-butyl-4-methylidene-7-(3-propylhexyl)-2,3-dihydroazepine;ethane;pent-1-en-3-one (CID 142121861) is 2-butyl-4-methylidene-7-(3-propylhexyl)-2,3-dihydroazepine;ethane;pent-1-en-3-one.
What is the SMILES notation for 2-butyl-4-methylidene-7-(3-propylhexyl)-2,3-dihydroazepine;ethane;pent-1-en-3-one?
The canonical SMILES for 2-butyl-4-methylidene-7-(3-propylhexyl)-2,3-dihydroazepine;ethane;pent-1-en-3-one is C=C1C=CC(CCC(CCC)CCC)=NC(CCCC)C1.C=CC(=O)CC.CC.CC.
What is the InChIKey of 2-butyl-4-methylidene-7-(3-propylhexyl)-2,3-dihydroazepine;ethane;pent-1-en-3-one?
The InChIKey is NMBHZEMXYFPLCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N.C5H8O.2C2H6/c1-5-8-11-20-16-17(4)12-14-19(21-20)15-13-18(9-6-2)10-7-3;1-3-5(6)4-2;2*1-2/h12,14,18,20H,4-11,13,15-16H2,1-3H3;3H,1,4H2,2H3;2*1-2H3.
What are the key properties of 2-butyl-4-methylidene-7-(3-propylhexyl)-2,3-dihydroazepine;ethane;pent-1-en-3-one?
2-butyl-4-methylidene-7-(3-propylhexyl)-2,3-dihydroazepine;ethane;pent-1-en-3-one has a molecular weight of 433.77 g/mol, XLogP of 9.70, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-4-methylidene-7-(3-propylhexyl)-2,3-dihydroazepine;ethane;pent-1-en-3-one is sourced from PubChem (CID 142121861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).