(4-nitrophenyl)methyl 2-(1,4-diazepan-1-yl)acetate

C14H19N3O4 — CID 19934464

IUPAC(4-nitrophenyl)methyl 2-(1,4-diazepan-1-yl)acetate
SMILESO=C(CN1CCCNCC1)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H19N3O4/c18-14(10-16-8-1-6-15-7-9-16)21-11-12-2-4-13(5-3-12)17(19)20/h2-5,15H,1,6-11H2
InChIKeySTZFDRPVQXOCNF-UHFFFAOYSA-N
MW293.32 g/mol
LogP0.93
Rot. Bonds5

About (4-nitrophenyl)methyl 2-(1,4-diazepan-1-yl)acetate

(4-nitrophenyl)methyl 2-(1,4-diazepan-1-yl)acetate (PubChem CID 19934464) has the molecular formula C14H19N3O4 and a molecular weight of 293.32 g/mol. Its IUPAC name is (4-nitrophenyl)methyl 2-(1,4-diazepan-1-yl)acetate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl 2-(1,4-diazepan-1-yl)acetate
PubChem CID19934464
Molecular FormulaC14H19N3O4
Molecular Weight293.32 g/mol
Exact Mass293.14
IUPAC Name(4-nitrophenyl)methyl 2-(1,4-diazepan-1-yl)acetate
SMILESO=C(CN1CCCNCC1)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H19N3O4/c18-14(10-16-8-1-6-15-7-9-16)21-11-12-2-4-13(5-3-12)17(19)20/h2-5,15H,1,6-11H2
InChIKeySTZFDRPVQXOCNF-UHFFFAOYSA-N
XLogP0.93
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[2-(4-nitrophenyl)ethyl]-1,4,8,11-tetrazacyclotetradecane
CID 71182294
(4-nitrophenyl)methyl 2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 9116815
2-(1,4-diazepan-1-yl)-N-methyl-N-(4-nitrophenyl)acetamide;hydrochloride
CID 119906424
(4-nitrophenyl)methyl-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phosphinic acid
CID 59865435
1-[(4-nitrophenyl)methyl]-6-(1,4,8,11-tetrazacyclotetradec-6-yl)-1,4,8,11-tetrazacyclotetradecane
CID 11296475
2-(1,4-diazepan-1-yl)-1-(3-nitrophenyl)ethanone
CID 62036433
2-(1,4-diazepan-1-yl)-N-(2-hydroxy-5-nitrophenyl)acetamide
CID 107744735
benzyl 2-(azetidin-1-yl)acetate
CID 140980014
(4-nitrophenyl)methyl piperidine-1-carboxylate
CID 14021155
3-phenylpropyl 2-(1,4-diazepan-1-yl)acetate
CID 62824144
benzyl 4-(1,4-diazepan-1-yl)butanoate
CID 164946182
2-(1,4-diazepan-1-yl)-N-(2-fluoro-4-nitrophenyl)acetamide
CID 62833639

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl 2-(1,4-diazepan-1-yl)acetate?
The IUPAC name of (4-nitrophenyl)methyl 2-(1,4-diazepan-1-yl)acetate (CID 19934464) is (4-nitrophenyl)methyl 2-(1,4-diazepan-1-yl)acetate.
What is the SMILES notation for (4-nitrophenyl)methyl 2-(1,4-diazepan-1-yl)acetate?
The canonical SMILES for (4-nitrophenyl)methyl 2-(1,4-diazepan-1-yl)acetate is O=C(CN1CCCNCC1)OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-nitrophenyl)methyl 2-(1,4-diazepan-1-yl)acetate?
The InChIKey is STZFDRPVQXOCNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O4/c18-14(10-16-8-1-6-15-7-9-16)21-11-12-2-4-13(5-3-12)17(19)20/h2-5,15H,1,6-11H2.
What are the key properties of (4-nitrophenyl)methyl 2-(1,4-diazepan-1-yl)acetate?
(4-nitrophenyl)methyl 2-(1,4-diazepan-1-yl)acetate has a molecular weight of 293.32 g/mol, XLogP of 0.93, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl 2-(1,4-diazepan-1-yl)acetate is sourced from PubChem (CID 19934464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).