(4E)-1-benzyl-4-butylidene-5-methylazepane

C18H27N — CID 135037379

IUPAC(4E)-1-benzyl-4-butylidene-5-methylazepane
SMILESCCC/C=C1\CCN(Cc2ccccc2)CCC1C
InChIInChI=1S/C18H27N/c1-3-4-10-18-12-14-19(13-11-16(18)2)15-17-8-6-5-7-9-17/h5-10,16H,3-4,11-15H2,1-2H3/b18-10+
InChIKeyNQJAMTTTXDGARG-VCHYOVAHSA-N
MW257.42 g/mol
LogP4.64
Rot. Bonds4

About (4E)-1-benzyl-4-butylidene-5-methylazepane

(4E)-1-benzyl-4-butylidene-5-methylazepane (PubChem CID 135037379) has the molecular formula C18H27N and a molecular weight of 257.42 g/mol. Its IUPAC name is (4E)-1-benzyl-4-butylidene-5-methylazepane.

Molecular Properties

Compound Name(4E)-1-benzyl-4-butylidene-5-methylazepane
PubChem CID135037379
Molecular FormulaC18H27N
Molecular Weight257.42 g/mol
Exact Mass257.21
IUPAC Name(4E)-1-benzyl-4-butylidene-5-methylazepane
SMILESCCC/C=C1\CCN(Cc2ccccc2)CCC1C
InChIInChI=1S/C18H27N/c1-3-4-10-18-12-14-19(13-11-16(18)2)15-17-8-6-5-7-9-17/h5-10,16H,3-4,11-15H2,1-2H3/b18-10+
InChIKeyNQJAMTTTXDGARG-VCHYOVAHSA-N
XLogP4.64
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.42
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-benzylpiperidin-4-one;butane
CID 70571840
(3R)-1-benzyl-3-methylpyrrolidine;propane
CID 159003320
1-benzyl-N-methylpiperidin-4-amine
CID 4136128
(1-benzylpiperidin-4-yl)-dimethylazanium
CID 86306723
1,4,7,10-tetrabenzyl-1,4,7,10-tetrazacyclododecane
CID 160853215
1-benzyl-N,N-dibutylpiperidin-4-amine
CID 102272076
1-benzyl-4-[(4-fluorophenyl)methylidene]-3-methylpiperidine
CID 69121840
8-benzyl-4-butylidene-3-(cyclohexylmethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 69054457
1-benzylpyrrolidine;propane
CID 143692089
1-benzyl-3-methylpiperidin-4-one
CID 560965
1-benzyl-3-propylpyrrolidine
CID 12648211
1-benzyl-N-butylpiperidin-4-amine
CID 11253643

Frequently Asked Questions

What is the IUPAC name of (4E)-1-benzyl-4-butylidene-5-methylazepane?
The IUPAC name of (4E)-1-benzyl-4-butylidene-5-methylazepane (CID 135037379) is (4E)-1-benzyl-4-butylidene-5-methylazepane.
What is the SMILES notation for (4E)-1-benzyl-4-butylidene-5-methylazepane?
The canonical SMILES for (4E)-1-benzyl-4-butylidene-5-methylazepane is CCC/C=C1\CCN(Cc2ccccc2)CCC1C.
What is the InChIKey of (4E)-1-benzyl-4-butylidene-5-methylazepane?
The InChIKey is NQJAMTTTXDGARG-VCHYOVAHSA-N. The full InChI is InChI=1S/C18H27N/c1-3-4-10-18-12-14-19(13-11-16(18)2)15-17-8-6-5-7-9-17/h5-10,16H,3-4,11-15H2,1-2H3/b18-10+.
What are the key properties of (4E)-1-benzyl-4-butylidene-5-methylazepane?
(4E)-1-benzyl-4-butylidene-5-methylazepane has a molecular weight of 257.42 g/mol, XLogP of 4.64, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-benzyl-4-butylidene-5-methylazepane is sourced from PubChem (CID 135037379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).