4-[3-(ethylamino)-5-nitrophenyl]-1-methyl-1,4-diazepan-2-one

C14H20N4O3 — CID 102887864

IUPAC4-[3-(ethylamino)-5-nitrophenyl]-1-methyl-1,4-diazepan-2-one
SMILESCCNc1cc(N2CCCN(C)C(=O)C2)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H20N4O3/c1-3-15-11-7-12(9-13(8-11)18(20)21)17-6-4-5-16(2)14(19)10-17/h7-9,15H,3-6,10H2,1-2H3
InChIKeyMKLXSAGBPSLEFS-UHFFFAOYSA-N
MW292.34 g/mol
LogP1.70
Rot. Bonds4

About 4-[3-(ethylamino)-5-nitrophenyl]-1-methyl-1,4-diazepan-2-one

4-[3-(ethylamino)-5-nitrophenyl]-1-methyl-1,4-diazepan-2-one (PubChem CID 102887864) has the molecular formula C14H20N4O3 and a molecular weight of 292.34 g/mol. Its IUPAC name is 4-[3-(ethylamino)-5-nitrophenyl]-1-methyl-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-[3-(ethylamino)-5-nitrophenyl]-1-methyl-1,4-diazepan-2-one
PubChem CID102887864
Molecular FormulaC14H20N4O3
Molecular Weight292.34 g/mol
Exact Mass292.15
IUPAC Name4-[3-(ethylamino)-5-nitrophenyl]-1-methyl-1,4-diazepan-2-one
SMILESCCNc1cc(N2CCCN(C)C(=O)C2)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H20N4O3/c1-3-15-11-7-12(9-13(8-11)18(20)21)17-6-4-5-16(2)14(19)10-17/h7-9,15H,3-6,10H2,1-2H3
InChIKeyMKLXSAGBPSLEFS-UHFFFAOYSA-N
XLogP1.70
TPSA78.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[3-(ethylamino)-5-nitrophenyl]piperidin-4-ol
CID 80763699
4-[3-nitro-5-(propylamino)phenyl]-1,4-diazepan-2-one
CID 80827637
1-[3-(ethylamino)-5-nitrophenyl]-3-methylpyrrolidin-3-ol
CID 103358917
1-[3-(ethylamino)-5-nitrophenyl]piperidine-4-carboxamide
CID 80729334
N-ethyl-3-(4-ethyl-3-methylpiperazin-1-yl)-5-nitroaniline
CID 80817019
N-ethyl-3-(2-methylpiperidin-1-yl)-5-nitroaniline
CID 80766851
N-ethyl-3-nitro-5-(2-propylpiperidin-1-yl)aniline
CID 83045065
1-N-ethyl-5-nitro-3-N-(2-piperidin-1-ylethyl)benzene-1,3-diamine
CID 80785577
8-[3-(ethylamino)-5-nitrophenyl]-8-azabicyclo[3.2.1]octan-3-ol
CID 80818737
4-[3-(methylamino)-5-nitrophenyl]-1,4-diazepan-2-one
CID 80843064
3-(4,4-dimethylpiperidin-1-yl)-5-nitro-N-propylaniline
CID 80808279
3-nitro-N-propyl-5-thiomorpholin-4-ylaniline
CID 80764613

Frequently Asked Questions

What is the IUPAC name of 4-[3-(ethylamino)-5-nitrophenyl]-1-methyl-1,4-diazepan-2-one?
The IUPAC name of 4-[3-(ethylamino)-5-nitrophenyl]-1-methyl-1,4-diazepan-2-one (CID 102887864) is 4-[3-(ethylamino)-5-nitrophenyl]-1-methyl-1,4-diazepan-2-one.
What is the SMILES notation for 4-[3-(ethylamino)-5-nitrophenyl]-1-methyl-1,4-diazepan-2-one?
The canonical SMILES for 4-[3-(ethylamino)-5-nitrophenyl]-1-methyl-1,4-diazepan-2-one is CCNc1cc(N2CCCN(C)C(=O)C2)cc([N+](=O)[O-])c1.
What is the InChIKey of 4-[3-(ethylamino)-5-nitrophenyl]-1-methyl-1,4-diazepan-2-one?
The InChIKey is MKLXSAGBPSLEFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O3/c1-3-15-11-7-12(9-13(8-11)18(20)21)17-6-4-5-16(2)14(19)10-17/h7-9,15H,3-6,10H2,1-2H3.
What are the key properties of 4-[3-(ethylamino)-5-nitrophenyl]-1-methyl-1,4-diazepan-2-one?
4-[3-(ethylamino)-5-nitrophenyl]-1-methyl-1,4-diazepan-2-one has a molecular weight of 292.34 g/mol, XLogP of 1.70, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(ethylamino)-5-nitrophenyl]-1-methyl-1,4-diazepan-2-one is sourced from PubChem (CID 102887864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).