1-[(4-methoxyphenyl)methyl]-4-prop-2-enyl-1,4-diazepane

C16H24N2O — CID 51075596

IUPAC1-[(4-methoxyphenyl)methyl]-4-prop-2-enyl-1,4-diazepane
SMILESC=CCN1CCCN(Cc2ccc(OC)cc2)CC1
InChIInChI=1S/C16H24N2O/c1-3-9-17-10-4-11-18(13-12-17)14-15-5-7-16(19-2)8-6-15/h3,5-8H,1,4,9-14H2,2H3
InChIKeyZAERVTPAPIAAHF-UHFFFAOYSA-N
MW260.38 g/mol
LogP2.39
Rot. Bonds5

About 1-[(4-methoxyphenyl)methyl]-4-prop-2-enyl-1,4-diazepane

1-[(4-methoxyphenyl)methyl]-4-prop-2-enyl-1,4-diazepane (PubChem CID 51075596) has the molecular formula C16H24N2O and a molecular weight of 260.38 g/mol. Its IUPAC name is 1-[(4-methoxyphenyl)methyl]-4-prop-2-enyl-1,4-diazepane.

Molecular Properties

Compound Name1-[(4-methoxyphenyl)methyl]-4-prop-2-enyl-1,4-diazepane
PubChem CID51075596
Molecular FormulaC16H24N2O
Molecular Weight260.38 g/mol
Exact Mass260.19
IUPAC Name1-[(4-methoxyphenyl)methyl]-4-prop-2-enyl-1,4-diazepane
SMILESC=CCN1CCCN(Cc2ccc(OC)cc2)CC1
InChIInChI=1S/C16H24N2O/c1-3-9-17-10-4-11-18(13-12-17)14-15-5-7-16(19-2)8-6-15/h3,5-8H,1,4,9-14H2,2H3
InChIKeyZAERVTPAPIAAHF-UHFFFAOYSA-N
XLogP2.39
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.38
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,4,7-tris[(4-methoxyphenyl)methyl]-1,4,7-triazecane
CID 66887441
(4-methoxyphenyl)-(4-prop-2-enyl-1,4-diazepan-1-yl)methanone
CID 95750047
(3aR,8aS)-5-[(4-methoxyphenyl)methyl]-2-prop-2-enyl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxylic acid
CID 124797189
1-but-3-enylsulfonyl-4-[(4-methoxyphenyl)methyl]piperazine
CID 86779442
1-[(4-chlorophenyl)methyl]-4-(4-methoxyphenyl)-1,4-diazepane
CID 55830862
1-[(4-methoxyphenyl)methyl]-4-methylidenepiperidine
CID 10656409
1-[(4-prop-2-enoxyphenyl)methyl]piperidine
CID 2281055
1,4-bis[(3,5-difluorophenyl)methyl]-7,10-bis[[4-[4-[[4,7,10-tris[(4-methoxyphenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]methyl]phenyl]phenyl]methyl]-1,4,7,10-tetrazacyclododecane
CID 177488325
1-[(3-methoxyphenyl)methyl]-4-[(4-methoxyphenyl)methyl]piperazine
CID 2873492
1-[(4-chloro-1-methylpyrazol-5-yl)methyl]-4-[(4-methoxyphenyl)methyl]-1,4-diazepane
CID 136534336
furan-2-yl-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 56810704
1-[(4-methoxyphenyl)methyl]-4-(3-methylcyclopentyl)-1,4-diazepane
CID 75397616

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxyphenyl)methyl]-4-prop-2-enyl-1,4-diazepane?
The IUPAC name of 1-[(4-methoxyphenyl)methyl]-4-prop-2-enyl-1,4-diazepane (CID 51075596) is 1-[(4-methoxyphenyl)methyl]-4-prop-2-enyl-1,4-diazepane.
What is the SMILES notation for 1-[(4-methoxyphenyl)methyl]-4-prop-2-enyl-1,4-diazepane?
The canonical SMILES for 1-[(4-methoxyphenyl)methyl]-4-prop-2-enyl-1,4-diazepane is C=CCN1CCCN(Cc2ccc(OC)cc2)CC1.
What is the InChIKey of 1-[(4-methoxyphenyl)methyl]-4-prop-2-enyl-1,4-diazepane?
The InChIKey is ZAERVTPAPIAAHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O/c1-3-9-17-10-4-11-18(13-12-17)14-15-5-7-16(19-2)8-6-15/h3,5-8H,1,4,9-14H2,2H3.
What are the key properties of 1-[(4-methoxyphenyl)methyl]-4-prop-2-enyl-1,4-diazepane?
1-[(4-methoxyphenyl)methyl]-4-prop-2-enyl-1,4-diazepane has a molecular weight of 260.38 g/mol, XLogP of 2.39, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxyphenyl)methyl]-4-prop-2-enyl-1,4-diazepane is sourced from PubChem (CID 51075596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).