(3E,5Z)-N-[(4-benzyl-1,4-oxazepan-2-yl)methyl]hepta-3,5-dien-3-amine

C20H30N2O — CID 142099255

IUPAC(3E,5Z)-N-[(4-benzyl-1,4-oxazepan-2-yl)methyl]hepta-3,5-dien-3-amine
SMILESC/C=C\C=C(/CC)NCC1CN(Cc2ccccc2)CCCO1
InChIInChI=1S/C20H30N2O/c1-3-5-12-19(4-2)21-15-20-17-22(13-9-14-23-20)16-18-10-7-6-8-11-18/h3,5-8,10-12,20-21H,4,9,13-17H2,1-2H3/b5-3-,19-12+
InChIKeyJEZZFZBRTOTDLY-JIYMZONUSA-N
MW314.47 g/mol
LogP3.74
Rot. Bonds7

About (3E,5Z)-N-[(4-benzyl-1,4-oxazepan-2-yl)methyl]hepta-3,5-dien-3-amine

(3E,5Z)-N-[(4-benzyl-1,4-oxazepan-2-yl)methyl]hepta-3,5-dien-3-amine (PubChem CID 142099255) has the molecular formula C20H30N2O and a molecular weight of 314.47 g/mol. Its IUPAC name is (3E,5Z)-N-[(4-benzyl-1,4-oxazepan-2-yl)methyl]hepta-3,5-dien-3-amine.

Molecular Properties

Compound Name(3E,5Z)-N-[(4-benzyl-1,4-oxazepan-2-yl)methyl]hepta-3,5-dien-3-amine
PubChem CID142099255
Molecular FormulaC20H30N2O
Molecular Weight314.47 g/mol
Exact Mass314.24
IUPAC Name(3E,5Z)-N-[(4-benzyl-1,4-oxazepan-2-yl)methyl]hepta-3,5-dien-3-amine
SMILESC/C=C\C=C(/CC)NCC1CN(Cc2ccccc2)CCCO1
InChIInChI=1S/C20H30N2O/c1-3-5-12-19(4-2)21-15-20-17-22(13-9-14-23-20)16-18-10-7-6-8-11-18/h3,5-8,10-12,20-21H,4,9,13-17H2,1-2H3/b5-3-,19-12+
InChIKeyJEZZFZBRTOTDLY-JIYMZONUSA-N
XLogP3.74
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.47
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3E,5Z)-N-[(4-benzyl-1,4-oxazepan-2-yl)methyl]hepta-3,5-dien-3-amine with MolForge

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Related Compounds

(4-Benzylmorpholin-2-yl)methanamine
CID 2776360
(4-Benzylmorpholin-2-ylmethyl)methylamine
CID 51358399
Benzyl-(3-morpholin-4-yl-propyl)-amine
CID 206108
1-(4-Benzyl-1,4-oxazepan-2-yl)methanamine
CID 10421023
{4-[(4-Methylphenyl)methyl]morpholin-2-yl}methanamine
CID 24262371
N,N'-Bis(2-ethoxyethyl)-p-xylene-alpha,alpha'-diamine
CID 44146292
2-(4-Benzylmorpholin-2-yl)ethanamine
CID 10082206
[(4-{[(2-Ethoxyethyl)(ethyl)amino]methyl}phenyl)methyl](methyl)amine
CID 63691606
Benzyl(1-methoxy-2-methylpropan-2-yl)amine
CID 71758209
Benzenemethanamine, N-[2-[2-(diethylamino)ethoxy]ethyl]-
CID 75480623
2-N-benzyl-3-methoxypropane-1,2-diamine
CID 73223715
(3-Amino-3-phenylpropyl)(2-methoxyethyl)methylamine
CID 50989304

Frequently Asked Questions

What is the IUPAC name of (3E,5Z)-N-[(4-benzyl-1,4-oxazepan-2-yl)methyl]hepta-3,5-dien-3-amine?
The IUPAC name of (3E,5Z)-N-[(4-benzyl-1,4-oxazepan-2-yl)methyl]hepta-3,5-dien-3-amine (CID 142099255) is (3E,5Z)-N-[(4-benzyl-1,4-oxazepan-2-yl)methyl]hepta-3,5-dien-3-amine.
What is the SMILES notation for (3E,5Z)-N-[(4-benzyl-1,4-oxazepan-2-yl)methyl]hepta-3,5-dien-3-amine?
The canonical SMILES for (3E,5Z)-N-[(4-benzyl-1,4-oxazepan-2-yl)methyl]hepta-3,5-dien-3-amine is C/C=C\C=C(/CC)NCC1CN(Cc2ccccc2)CCCO1.
What is the InChIKey of (3E,5Z)-N-[(4-benzyl-1,4-oxazepan-2-yl)methyl]hepta-3,5-dien-3-amine?
The InChIKey is JEZZFZBRTOTDLY-JIYMZONUSA-N. The full InChI is InChI=1S/C20H30N2O/c1-3-5-12-19(4-2)21-15-20-17-22(13-9-14-23-20)16-18-10-7-6-8-11-18/h3,5-8,10-12,20-21H,4,9,13-17H2,1-2H3/b5-3-,19-12+.
What are the key properties of (3E,5Z)-N-[(4-benzyl-1,4-oxazepan-2-yl)methyl]hepta-3,5-dien-3-amine?
(3E,5Z)-N-[(4-benzyl-1,4-oxazepan-2-yl)methyl]hepta-3,5-dien-3-amine has a molecular weight of 314.47 g/mol, XLogP of 3.74, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5Z)-N-[(4-benzyl-1,4-oxazepan-2-yl)methyl]hepta-3,5-dien-3-amine is sourced from PubChem (CID 142099255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).