3-phenylpropyl 2-(1,4-diazepan-1-yl)acetate

C16H24N2O2 — CID 62824144

IUPAC3-phenylpropyl 2-(1,4-diazepan-1-yl)acetate
SMILESO=C(CN1CCCNCC1)OCCCc1ccccc1
InChIInChI=1S/C16H24N2O2/c19-16(14-18-11-5-9-17-10-12-18)20-13-4-8-15-6-2-1-3-7-15/h1-3,6-7,17H,4-5,8-14H2
InChIKeyJWHYISULVMPBDC-UHFFFAOYSA-N
MW276.38 g/mol
LogP1.46
Rot. Bonds6

About 3-phenylpropyl 2-(1,4-diazepan-1-yl)acetate

3-phenylpropyl 2-(1,4-diazepan-1-yl)acetate (PubChem CID 62824144) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is 3-phenylpropyl 2-(1,4-diazepan-1-yl)acetate.

Molecular Properties

Compound Name3-phenylpropyl 2-(1,4-diazepan-1-yl)acetate
PubChem CID62824144
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC Name3-phenylpropyl 2-(1,4-diazepan-1-yl)acetate
SMILESO=C(CN1CCCNCC1)OCCCc1ccccc1
InChIInChI=1S/C16H24N2O2/c19-16(14-18-11-5-9-17-10-12-18)20-13-4-8-15-6-2-1-3-7-15/h1-3,6-7,17H,4-5,8-14H2
InChIKeyJWHYISULVMPBDC-UHFFFAOYSA-N
XLogP1.46
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methoxyethyl 2-(1,4-diazepan-1-yl)acetate
CID 62823958
pentyl 2-(1,4-diazepan-1-yl)acetate
CID 62823071
5-phenylpentyl 1,4-diazepane-1-carboxylate
CID 91803261
2-(1,4-diazepan-1-yl)-N-phenylmethoxyacetamide
CID 64975043
3-phenylpropyl diazinane-1-carboxylate
CID 71377936
benzyl 4-(1,4-diazepan-1-yl)butanoate
CID 164946182
benzyl 2-(azetidin-1-yl)acetate
CID 140980014
butyl 2-[4,7-bis(2-butoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 23113355
benzyl 2-[4-(2-oxo-2-phenylmethoxyethyl)-1,4-diazepan-1-yl]acetate
CID 101385594
1-(2-phenylethyl)-1,4,8,11-tetrazacyclotetradecane
CID 14869439
bis(3-phenylpropyl) hexanedioate
CID 59854363
(4-nitrophenyl)methyl 2-(1,4-diazepan-1-yl)acetate
CID 19934464

Frequently Asked Questions

What is the IUPAC name of 3-phenylpropyl 2-(1,4-diazepan-1-yl)acetate?
The IUPAC name of 3-phenylpropyl 2-(1,4-diazepan-1-yl)acetate (CID 62824144) is 3-phenylpropyl 2-(1,4-diazepan-1-yl)acetate.
What is the SMILES notation for 3-phenylpropyl 2-(1,4-diazepan-1-yl)acetate?
The canonical SMILES for 3-phenylpropyl 2-(1,4-diazepan-1-yl)acetate is O=C(CN1CCCNCC1)OCCCc1ccccc1.
What is the InChIKey of 3-phenylpropyl 2-(1,4-diazepan-1-yl)acetate?
The InChIKey is JWHYISULVMPBDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2/c19-16(14-18-11-5-9-17-10-12-18)20-13-4-8-15-6-2-1-3-7-15/h1-3,6-7,17H,4-5,8-14H2.
What are the key properties of 3-phenylpropyl 2-(1,4-diazepan-1-yl)acetate?
3-phenylpropyl 2-(1,4-diazepan-1-yl)acetate has a molecular weight of 276.38 g/mol, XLogP of 1.46, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylpropyl 2-(1,4-diazepan-1-yl)acetate is sourced from PubChem (CID 62824144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).