1-phenyl-4-prop-1-en-2-yl-1,4-diazepane

C14H20N2 — CID 123837973

IUPAC1-phenyl-4-prop-1-en-2-yl-1,4-diazepane
SMILESC=C(C)N1CCCN(c2ccccc2)CC1
InChIInChI=1S/C14H20N2/c1-13(2)15-9-6-10-16(12-11-15)14-7-4-3-5-8-14/h3-5,7-8H,1,6,9-12H2,2H3
InChIKeyDKTUUSICAGGXIB-UHFFFAOYSA-N
MW216.33 g/mol
LogP2.73
Rot. Bonds2

About 1-phenyl-4-prop-1-en-2-yl-1,4-diazepane

1-phenyl-4-prop-1-en-2-yl-1,4-diazepane (PubChem CID 123837973) has the molecular formula C14H20N2 and a molecular weight of 216.33 g/mol. Its IUPAC name is 1-phenyl-4-prop-1-en-2-yl-1,4-diazepane.

Molecular Properties

Compound Name1-phenyl-4-prop-1-en-2-yl-1,4-diazepane
PubChem CID123837973
Molecular FormulaC14H20N2
Molecular Weight216.33 g/mol
Exact Mass216.16
IUPAC Name1-phenyl-4-prop-1-en-2-yl-1,4-diazepane
SMILESC=C(C)N1CCCN(c2ccccc2)CC1
InChIInChI=1S/C14H20N2/c1-13(2)15-9-6-10-16(12-11-15)14-7-4-3-5-8-14/h3-5,7-8H,1,6,9-12H2,2H3
InChIKeyDKTUUSICAGGXIB-UHFFFAOYSA-N
XLogP2.73
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.33
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[1-(4-phenyl-1,4-diazepan-1-yl)ethylidene]propanedinitrile
CID 87798940
1-(4-phenyl-1,4-diazepan-1-yl)propan-1-one
CID 110873765
3,3-dimethyl-1-(4-phenyl-1,4-diazepan-1-yl)butan-1-one
CID 110873807
3-methyl-1-(4-phenyl-1,4-diazepan-1-yl)butan-1-one
CID 110873770
1-(4-phenylpiperazin-1-yl)-2-piperidin-1-ylethane-1,2-dione
CID 2200683
ethane;methanol;1-phenylpiperidine
CID 177175072
1-(4-phenyl-1,4-diazepan-1-yl)pentan-1-one
CID 110873769
phenyl 4-phenyl-1,4-diazepane-1-carboxylate
CID 110873802
2-amino-3-phenyl-1-(4-phenyl-1,4-diazepan-1-yl)propan-1-one;dihydrochloride
CID 119860769
1-(4-phenylpiperazin-1-yl)pentane-1,4-dione
CID 60636215
4-amino-1-(4-phenyl-1,4-diazepan-1-yl)pentan-1-one;dihydrochloride
CID 120564928
4-amino-1-(4-phenyl-1,4-diazepan-1-yl)butan-1-one;dihydrochloride
CID 119860823

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-4-prop-1-en-2-yl-1,4-diazepane?
The IUPAC name of 1-phenyl-4-prop-1-en-2-yl-1,4-diazepane (CID 123837973) is 1-phenyl-4-prop-1-en-2-yl-1,4-diazepane.
What is the SMILES notation for 1-phenyl-4-prop-1-en-2-yl-1,4-diazepane?
The canonical SMILES for 1-phenyl-4-prop-1-en-2-yl-1,4-diazepane is C=C(C)N1CCCN(c2ccccc2)CC1.
What is the InChIKey of 1-phenyl-4-prop-1-en-2-yl-1,4-diazepane?
The InChIKey is DKTUUSICAGGXIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2/c1-13(2)15-9-6-10-16(12-11-15)14-7-4-3-5-8-14/h3-5,7-8H,1,6,9-12H2,2H3.
What are the key properties of 1-phenyl-4-prop-1-en-2-yl-1,4-diazepane?
1-phenyl-4-prop-1-en-2-yl-1,4-diazepane has a molecular weight of 216.33 g/mol, XLogP of 2.73, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-4-prop-1-en-2-yl-1,4-diazepane is sourced from PubChem (CID 123837973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).