ethene;prop-1-ene;2,3,4-trimethyl-3-(2-methylpropyl)-5-propyl-2,4-dihydroazepine

C21H39N — CID 143713435

IUPACethene;prop-1-ene;2,3,4-trimethyl-3-(2-methylpropyl)-5-propyl-2,4-dihydroazepine
SMILESC=C.C=CC.CCCC1=CC=NC(C)C(C)(CC(C)C)C1C
InChIInChI=1S/C16H29N.C3H6.C2H4/c1-7-8-15-9-10-17-14(5)16(6,13(15)4)11-12(2)3;1-3-2;1-2/h9-10,12-14H,7-8,11H2,1-6H3;3H,1H2,2H3;1-2H2
InChIKeySFPZLHHNCMTNOS-UHFFFAOYSA-N
MW305.55 g/mol
LogP6.87
Rot. Bonds4

About ethene;prop-1-ene;2,3,4-trimethyl-3-(2-methylpropyl)-5-propyl-2,4-dihydroazepine

ethene;prop-1-ene;2,3,4-trimethyl-3-(2-methylpropyl)-5-propyl-2,4-dihydroazepine (PubChem CID 143713435) has the molecular formula C21H39N and a molecular weight of 305.55 g/mol. Its IUPAC name is ethene;prop-1-ene;2,3,4-trimethyl-3-(2-methylpropyl)-5-propyl-2,4-dihydroazepine.

Molecular Properties

Compound Nameethene;prop-1-ene;2,3,4-trimethyl-3-(2-methylpropyl)-5-propyl-2,4-dihydroazepine
PubChem CID143713435
Molecular FormulaC21H39N
Molecular Weight305.55 g/mol
Exact Mass305.31
IUPAC Nameethene;prop-1-ene;2,3,4-trimethyl-3-(2-methylpropyl)-5-propyl-2,4-dihydroazepine
SMILESC=C.C=CC.CCCC1=CC=NC(C)C(C)(CC(C)C)C1C
InChIInChI=1S/C16H29N.C3H6.C2H4/c1-7-8-15-9-10-17-14(5)16(6,13(15)4)11-12(2)3;1-3-2;1-2/h9-10,12-14H,7-8,11H2,1-6H3;3H,1H2,2H3;1-2H2
InChIKeySFPZLHHNCMTNOS-UHFFFAOYSA-N
XLogP6.87
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500305.55
LogP ≤ 56.87
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 ethene;prop-1-ene;2,3,4-trimethyl-3-(2-methylpropyl)-5-propyl-2,4-dihydroazepine?
The IUPAC name of ethene;prop-1-ene;2,3,4-trimethyl-3-(2-methylpropyl)-5-propyl-2,4-dihydroazepine (CID 143713435) is ethene;prop-1-ene;2,3,4-trimethyl-3-(2-methylpropyl)-5-propyl-2,4-dihydroazepine.
What is the SMILES notation for ethene;prop-1-ene;2,3,4-trimethyl-3-(2-methylpropyl)-5-propyl-2,4-dihydroazepine?
The canonical SMILES for ethene;prop-1-ene;2,3,4-trimethyl-3-(2-methylpropyl)-5-propyl-2,4-dihydroazepine is C=C.C=CC.CCCC1=CC=NC(C)C(C)(CC(C)C)C1C.
What is the InChIKey of ethene;prop-1-ene;2,3,4-trimethyl-3-(2-methylpropyl)-5-propyl-2,4-dihydroazepine?
The InChIKey is SFPZLHHNCMTNOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N.C3H6.C2H4/c1-7-8-15-9-10-17-14(5)16(6,13(15)4)11-12(2)3;1-3-2;1-2/h9-10,12-14H,7-8,11H2,1-6H3;3H,1H2,2H3;1-2H2.
What are the key properties of ethene;prop-1-ene;2,3,4-trimethyl-3-(2-methylpropyl)-5-propyl-2,4-dihydroazepine?
ethene;prop-1-ene;2,3,4-trimethyl-3-(2-methylpropyl)-5-propyl-2,4-dihydroazepine has a molecular weight of 305.55 g/mol, XLogP of 6.87, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethene;prop-1-ene;2,3,4-trimethyl-3-(2-methylpropyl)-5-propyl-2,4-dihydroazepine is sourced from PubChem (CID 143713435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).