[4-(3-ethoxy-4-nitrophenyl)-1,4-diazepan-1-yl]-(3-methylphenyl)methanone

C21H25N3O4 — CID 133350750

IUPAC[4-(3-ethoxy-4-nitrophenyl)-1,4-diazepan-1-yl]-(3-methylphenyl)methanone
SMILESCCOc1cc(N2CCCN(C(=O)c3cccc(C)c3)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C21H25N3O4/c1-3-28-20-15-18(8-9-19(20)24(26)27)22-10-5-11-23(13-12-22)21(25)17-7-4-6-16(2)14-17/h4,6-9,14-15H,3,5,10-13H2,1-2H3
InChIKeySKQJSZKJKJHGQH-UHFFFAOYSA-N
MW383.45 g/mol
LogP3.65
Rot. Bonds5

About [4-(3-ethoxy-4-nitrophenyl)-1,4-diazepan-1-yl]-(3-methylphenyl)methanone

[4-(3-ethoxy-4-nitrophenyl)-1,4-diazepan-1-yl]-(3-methylphenyl)methanone (PubChem CID 133350750) has the molecular formula C21H25N3O4 and a molecular weight of 383.45 g/mol. Its IUPAC name is [4-(3-ethoxy-4-nitrophenyl)-1,4-diazepan-1-yl]-(3-methylphenyl)methanone.

Molecular Properties

Compound Name[4-(3-ethoxy-4-nitrophenyl)-1,4-diazepan-1-yl]-(3-methylphenyl)methanone
PubChem CID133350750
Molecular FormulaC21H25N3O4
Molecular Weight383.45 g/mol
Exact Mass383.18
IUPAC Name[4-(3-ethoxy-4-nitrophenyl)-1,4-diazepan-1-yl]-(3-methylphenyl)methanone
SMILESCCOc1cc(N2CCCN(C(=O)c3cccc(C)c3)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C21H25N3O4/c1-3-28-20-15-18(8-9-19(20)24(26)27)22-10-5-11-23(13-12-22)21(25)17-7-4-6-16(2)14-17/h4,6-9,14-15H,3,5,10-13H2,1-2H3
InChIKeySKQJSZKJKJHGQH-UHFFFAOYSA-N
XLogP3.65
TPSA75.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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

[4-(3-ethoxy-4-nitrophenyl)-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone
CID 133350754
(3-methylphenyl)-[4-(4-pyrrolidin-1-ylphenyl)piperazin-1-yl]methanone
CID 113078901
[4-(3-nitrophenyl)piperazin-1-yl]-(3,4,5-triethoxyphenyl)methanone
CID 55742539
[4-[3-(benzylamino)-4-nitrophenyl]piperazin-1-yl]-(4-ethoxy-3-nitrophenyl)methanone
CID 3492733
(4-methylphenyl)-[4-(4-nitro-3-pyrrolidin-1-ylphenyl)piperazin-1-yl]methanone
CID 2960842
2-(4-ethoxyphenoxy)-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]ethanone
CID 36629430
[1-(3-ethoxy-4-nitrophenyl)piperidin-4-yl]methanol
CID 63677507
[4-(3-methylphenyl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 25398177
1-[4-(4-ethoxy-3-nitrobenzoyl)piperazin-1-yl]ethanone
CID 39752642
(3-methyl-4-nitrophenyl)-(4-phenylpiperazin-1-yl)methanone
CID 1121255
[4-(3,5-dimethylphenyl)piperazin-1-yl]-(3-methylphenyl)methanone
CID 113075595
(4-ethoxyphenyl)-[4-[3-(ethylamino)-4-nitrophenyl]piperazin-1-yl]methanone
CID 2975856

Frequently Asked Questions

What is the IUPAC name of [4-(3-ethoxy-4-nitrophenyl)-1,4-diazepan-1-yl]-(3-methylphenyl)methanone?
The IUPAC name of [4-(3-ethoxy-4-nitrophenyl)-1,4-diazepan-1-yl]-(3-methylphenyl)methanone (CID 133350750) is [4-(3-ethoxy-4-nitrophenyl)-1,4-diazepan-1-yl]-(3-methylphenyl)methanone.
What is the SMILES notation for [4-(3-ethoxy-4-nitrophenyl)-1,4-diazepan-1-yl]-(3-methylphenyl)methanone?
The canonical SMILES for [4-(3-ethoxy-4-nitrophenyl)-1,4-diazepan-1-yl]-(3-methylphenyl)methanone is CCOc1cc(N2CCCN(C(=O)c3cccc(C)c3)CC2)ccc1[N+](=O)[O-].
What is the InChIKey of [4-(3-ethoxy-4-nitrophenyl)-1,4-diazepan-1-yl]-(3-methylphenyl)methanone?
The InChIKey is SKQJSZKJKJHGQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4/c1-3-28-20-15-18(8-9-19(20)24(26)27)22-10-5-11-23(13-12-22)21(25)17-7-4-6-16(2)14-17/h4,6-9,14-15H,3,5,10-13H2,1-2H3.
What are the key properties of [4-(3-ethoxy-4-nitrophenyl)-1,4-diazepan-1-yl]-(3-methylphenyl)methanone?
[4-(3-ethoxy-4-nitrophenyl)-1,4-diazepan-1-yl]-(3-methylphenyl)methanone has a molecular weight of 383.45 g/mol, XLogP of 3.65, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-ethoxy-4-nitrophenyl)-1,4-diazepan-1-yl]-(3-methylphenyl)methanone is sourced from PubChem (CID 133350750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).