5-phenylpentyl 1,4-diazepane-1-carboxylate

C17H26N2O2 — CID 91803261

IUPAC5-phenylpentyl 1,4-diazepane-1-carboxylate
SMILESO=C(OCCCCCc1ccccc1)N1CCCNCC1
InChIInChI=1S/C17H26N2O2/c20-17(19-13-7-11-18-12-14-19)21-15-6-2-5-10-16-8-3-1-4-9-16/h1,3-4,8-9,18H,2,5-7,10-15H2
InChIKeyXJUYENGVPFODKP-UHFFFAOYSA-N
MW290.41 g/mol
LogP2.83
Rot. Bonds6

About 5-phenylpentyl 1,4-diazepane-1-carboxylate

5-phenylpentyl 1,4-diazepane-1-carboxylate (PubChem CID 91803261) has the molecular formula C17H26N2O2 and a molecular weight of 290.41 g/mol. Its IUPAC name is 5-phenylpentyl 1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Name5-phenylpentyl 1,4-diazepane-1-carboxylate
PubChem CID91803261
Molecular FormulaC17H26N2O2
Molecular Weight290.41 g/mol
Exact Mass290.20
IUPAC Name5-phenylpentyl 1,4-diazepane-1-carboxylate
SMILESO=C(OCCCCCc1ccccc1)N1CCCNCC1
InChIInChI=1S/C17H26N2O2/c20-17(19-13-7-11-18-12-14-19)21-15-6-2-5-10-16-8-3-1-4-9-16/h1,3-4,8-9,18H,2,5-7,10-15H2
InChIKeyXJUYENGVPFODKP-UHFFFAOYSA-N
XLogP2.83
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-phenylpropyl diazinane-1-carboxylate
CID 71377936
3-phenylpropyl 2-(1,4-diazepan-1-yl)acetate
CID 62824144
benzyl 1,4,7,10-tetrazacyclododecane-1-carboxylate
CID 11154253
1-(1,4-diazepan-1-yl)-2,2-dimethyl-5-phenylpentan-1-one
CID 119414461
1-(1,4-diazepan-1-yl)-2-(3-phenylpropylsulfonyl)ethanone;hydrochloride
CID 119416707
11-phenyl-1-pyrrolidin-1-ylundecan-1-one
CID 10805309
2-(1,4-diazepan-1-yl)-2-oxo-N-(2-phenylethyl)acetamide
CID 43145090
(2R)-2-amino-1-(1,4-diazepan-1-yl)-3-phenylpropan-1-one
CID 78985520
8-phenyloctyl carbamate
CID 67180735
1-(8-phenyloctyl)-1,4,7,10-tetrazacyclododecane
CID 137439180
ethane;ethyl 1,4-diazepane-1-carboxylate
CID 143666787
1-(1,4-diazepan-1-yl)-4-(4-fluorophenyl)butan-1-one
CID 82091540

Frequently Asked Questions

What is the IUPAC name of 5-phenylpentyl 1,4-diazepane-1-carboxylate?
The IUPAC name of 5-phenylpentyl 1,4-diazepane-1-carboxylate (CID 91803261) is 5-phenylpentyl 1,4-diazepane-1-carboxylate.
What is the SMILES notation for 5-phenylpentyl 1,4-diazepane-1-carboxylate?
The canonical SMILES for 5-phenylpentyl 1,4-diazepane-1-carboxylate is O=C(OCCCCCc1ccccc1)N1CCCNCC1.
What is the InChIKey of 5-phenylpentyl 1,4-diazepane-1-carboxylate?
The InChIKey is XJUYENGVPFODKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O2/c20-17(19-13-7-11-18-12-14-19)21-15-6-2-5-10-16-8-3-1-4-9-16/h1,3-4,8-9,18H,2,5-7,10-15H2.
What are the key properties of 5-phenylpentyl 1,4-diazepane-1-carboxylate?
5-phenylpentyl 1,4-diazepane-1-carboxylate has a molecular weight of 290.41 g/mol, XLogP of 2.83, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenylpentyl 1,4-diazepane-1-carboxylate is sourced from PubChem (CID 91803261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).