4-[2-(3-aminopropoxy)-3-methoxybenzoyl]-1,4-diazepan-2-one

C16H23N3O4 — CID 118770092

IUPAC4-[2-(3-aminopropoxy)-3-methoxybenzoyl]-1,4-diazepan-2-one
SMILESCOc1cccc(C(=O)N2CCCNC(=O)C2)c1OCCCN
InChIInChI=1S/C16H23N3O4/c1-22-13-6-2-5-12(15(13)23-10-3-7-17)16(21)19-9-4-8-18-14(20)11-19/h2,5-6H,3-4,7-11,17H2,1H3,(H,18,20)
InChIKeyDIOJRYVCRYRPSW-UHFFFAOYSA-N
MW321.38 g/mol
LogP0.38
Rot. Bonds6

About 4-[2-(3-aminopropoxy)-3-methoxybenzoyl]-1,4-diazepan-2-one

4-[2-(3-aminopropoxy)-3-methoxybenzoyl]-1,4-diazepan-2-one (PubChem CID 118770092) has the molecular formula C16H23N3O4 and a molecular weight of 321.38 g/mol. Its IUPAC name is 4-[2-(3-aminopropoxy)-3-methoxybenzoyl]-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-[2-(3-aminopropoxy)-3-methoxybenzoyl]-1,4-diazepan-2-one
PubChem CID118770092
Molecular FormulaC16H23N3O4
Molecular Weight321.38 g/mol
Exact Mass321.17
IUPAC Name4-[2-(3-aminopropoxy)-3-methoxybenzoyl]-1,4-diazepan-2-one
SMILESCOc1cccc(C(=O)N2CCCNC(=O)C2)c1OCCCN
InChIInChI=1S/C16H23N3O4/c1-22-13-6-2-5-12(15(13)23-10-3-7-17)16(21)19-9-4-8-18-14(20)11-19/h2,5-6H,3-4,7-11,17H2,1H3,(H,18,20)
InChIKeyDIOJRYVCRYRPSW-UHFFFAOYSA-N
XLogP0.38
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(2-hydroxy-3-methoxybenzoyl)-1,4-diazepan-2-one
CID 62896513
[2-(3-aminopropoxy)-3-methoxyphenyl]-[(3S)-3-(dimethylamino)piperidin-1-yl]methanone
CID 126433817
4-(2,3,4-trimethoxybenzoyl)piperazin-2-one
CID 31096069
4-(quinoline-5-carbonyl)-1,4-diazepan-2-one
CID 62898516
4-(4-chloro-2-methoxybenzoyl)-1,4-diazepan-2-one
CID 62898123
4-(1H-indole-4-carbonyl)-1,4-diazepan-2-one
CID 65360904
[2-(3-aminopropoxy)-3-methoxyphenyl]-[(4R)-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 125179047
[2-(3-aminopropoxy)-3-methoxyphenyl]-[(4S)-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 125179048
4-(quinoline-4-carbonyl)-1,4-diazepan-2-one
CID 78918249
1-(2,3-dimethoxybenzoyl)-1,4-diazepan-5-one
CID 60707925
4-(2-amino-6-methoxybenzoyl)piperazin-2-one
CID 81410266
3-(2,6-dimethoxyphenoxy)propan-1-amine
CID 14025832

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-aminopropoxy)-3-methoxybenzoyl]-1,4-diazepan-2-one?
The IUPAC name of 4-[2-(3-aminopropoxy)-3-methoxybenzoyl]-1,4-diazepan-2-one (CID 118770092) is 4-[2-(3-aminopropoxy)-3-methoxybenzoyl]-1,4-diazepan-2-one.
What is the SMILES notation for 4-[2-(3-aminopropoxy)-3-methoxybenzoyl]-1,4-diazepan-2-one?
The canonical SMILES for 4-[2-(3-aminopropoxy)-3-methoxybenzoyl]-1,4-diazepan-2-one is COc1cccc(C(=O)N2CCCNC(=O)C2)c1OCCCN.
What is the InChIKey of 4-[2-(3-aminopropoxy)-3-methoxybenzoyl]-1,4-diazepan-2-one?
The InChIKey is DIOJRYVCRYRPSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O4/c1-22-13-6-2-5-12(15(13)23-10-3-7-17)16(21)19-9-4-8-18-14(20)11-19/h2,5-6H,3-4,7-11,17H2,1H3,(H,18,20).
What are the key properties of 4-[2-(3-aminopropoxy)-3-methoxybenzoyl]-1,4-diazepan-2-one?
4-[2-(3-aminopropoxy)-3-methoxybenzoyl]-1,4-diazepan-2-one has a molecular weight of 321.38 g/mol, XLogP of 0.38, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-aminopropoxy)-3-methoxybenzoyl]-1,4-diazepan-2-one is sourced from PubChem (CID 118770092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).