2-(1,4-diazepan-1-yl)-N-(2-hydroxy-5-nitrophenyl)acetamide

C13H18N4O4 — CID 107744735

IUPAC2-(1,4-diazepan-1-yl)-N-(2-hydroxy-5-nitrophenyl)acetamide
SMILESO=C(CN1CCCNCC1)Nc1cc([N+](=O)[O-])ccc1O
InChIInChI=1S/C13H18N4O4/c18-12-3-2-10(17(20)21)8-11(12)15-13(19)9-16-6-1-4-14-5-7-16/h2-3,8,14,18H,1,4-7,9H2,(H,15,19)
InChIKeyXHHOJAOMAKYHMJ-UHFFFAOYSA-N
MW294.31 g/mol
LogP0.53
Rot. Bonds4

About 2-(1,4-diazepan-1-yl)-N-(2-hydroxy-5-nitrophenyl)acetamide

2-(1,4-diazepan-1-yl)-N-(2-hydroxy-5-nitrophenyl)acetamide (PubChem CID 107744735) has the molecular formula C13H18N4O4 and a molecular weight of 294.31 g/mol. Its IUPAC name is 2-(1,4-diazepan-1-yl)-N-(2-hydroxy-5-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-(1,4-diazepan-1-yl)-N-(2-hydroxy-5-nitrophenyl)acetamide
PubChem CID107744735
Molecular FormulaC13H18N4O4
Molecular Weight294.31 g/mol
Exact Mass294.13
IUPAC Name2-(1,4-diazepan-1-yl)-N-(2-hydroxy-5-nitrophenyl)acetamide
SMILESO=C(CN1CCCNCC1)Nc1cc([N+](=O)[O-])ccc1O
InChIInChI=1S/C13H18N4O4/c18-12-3-2-10(17(20)21)8-11(12)15-13(19)9-16-6-1-4-14-5-7-16/h2-3,8,14,18H,1,4-7,9H2,(H,15,19)
InChIKeyXHHOJAOMAKYHMJ-UHFFFAOYSA-N
XLogP0.53
TPSA107.74 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 50.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(1,4-diazepan-1-yl)-N-(2-fluoro-5-nitrophenyl)acetamide
CID 62839860
2-(1,4-diazepan-1-yl)-N-(2-fluoro-4-nitrophenyl)acetamide
CID 62833639
2-(1,4-diazepan-1-yl)-N-(3-nitrophenyl)acetamide
CID 62837178
N-(2-cyano-4-nitrophenyl)-2-piperazin-1-ylacetamide
CID 60710098
2-bromo-N-(2-hydroxy-5-nitrophenyl)acetamide
CID 4089912
N-(2-bromo-4-nitrophenyl)-2-piperidin-1-ylacetamide
CID 2946043
2-[[2-(1,4-diazepan-1-yl)acetyl]amino]-5-hydroxybenzoic acid
CID 62839797
2-[7-(carboxymethyl)-4-[(2-hydroxy-5-nitrophenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 138673497
2-(1,4-diazepan-1-yl)-1-(3-nitrophenyl)ethanone
CID 62036433
N-(4-cyano-2-nitrophenyl)-2-piperazin-1-ylacetamide
CID 78965169
2-(1,4-diazepan-1-yl)-N-(2,4-dichlorophenyl)acetamide
CID 55122695
2-[[2-(1,4-diazepan-1-yl)acetyl]amino]benzoic acid
CID 62838706

Frequently Asked Questions

What is the IUPAC name of 2-(1,4-diazepan-1-yl)-N-(2-hydroxy-5-nitrophenyl)acetamide?
The IUPAC name of 2-(1,4-diazepan-1-yl)-N-(2-hydroxy-5-nitrophenyl)acetamide (CID 107744735) is 2-(1,4-diazepan-1-yl)-N-(2-hydroxy-5-nitrophenyl)acetamide.
What is the SMILES notation for 2-(1,4-diazepan-1-yl)-N-(2-hydroxy-5-nitrophenyl)acetamide?
The canonical SMILES for 2-(1,4-diazepan-1-yl)-N-(2-hydroxy-5-nitrophenyl)acetamide is O=C(CN1CCCNCC1)Nc1cc([N+](=O)[O-])ccc1O.
What is the InChIKey of 2-(1,4-diazepan-1-yl)-N-(2-hydroxy-5-nitrophenyl)acetamide?
The InChIKey is XHHOJAOMAKYHMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O4/c18-12-3-2-10(17(20)21)8-11(12)15-13(19)9-16-6-1-4-14-5-7-16/h2-3,8,14,18H,1,4-7,9H2,(H,15,19).
What are the key properties of 2-(1,4-diazepan-1-yl)-N-(2-hydroxy-5-nitrophenyl)acetamide?
2-(1,4-diazepan-1-yl)-N-(2-hydroxy-5-nitrophenyl)acetamide has a molecular weight of 294.31 g/mol, XLogP of 0.53, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-diazepan-1-yl)-N-(2-hydroxy-5-nitrophenyl)acetamide is sourced from PubChem (CID 107744735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).