1-(4-amino-3-propoxyphenyl)-1,4-diazepan-5-one

C14H21N3O2 — CID 63675370

IUPAC1-(4-amino-3-propoxyphenyl)-1,4-diazepan-5-one
SMILESCCCOc1cc(N2CCNC(=O)CC2)ccc1N
InChIInChI=1S/C14H21N3O2/c1-2-9-19-13-10-11(3-4-12(13)15)17-7-5-14(18)16-6-8-17/h3-4,10H,2,5-9,15H2,1H3,(H,16,18)
InChIKeyUYPJJMBAAXSIHZ-UHFFFAOYSA-N
MW263.34 g/mol
LogP1.38
Rot. Bonds4

About 1-(4-amino-3-propoxyphenyl)-1,4-diazepan-5-one

1-(4-amino-3-propoxyphenyl)-1,4-diazepan-5-one (PubChem CID 63675370) has the molecular formula C14H21N3O2 and a molecular weight of 263.34 g/mol. Its IUPAC name is 1-(4-amino-3-propoxyphenyl)-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-(4-amino-3-propoxyphenyl)-1,4-diazepan-5-one
PubChem CID63675370
Molecular FormulaC14H21N3O2
Molecular Weight263.34 g/mol
Exact Mass263.16
IUPAC Name1-(4-amino-3-propoxyphenyl)-1,4-diazepan-5-one
SMILESCCCOc1cc(N2CCNC(=O)CC2)ccc1N
InChIInChI=1S/C14H21N3O2/c1-2-9-19-13-10-11(3-4-12(13)15)17-7-5-14(18)16-6-8-17/h3-4,10H,2,5-9,15H2,1H3,(H,16,18)
InChIKeyUYPJJMBAAXSIHZ-UHFFFAOYSA-N
XLogP1.38
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-3-propoxyphenyl)-1,4-diazepan-5-one?
The IUPAC name of 1-(4-amino-3-propoxyphenyl)-1,4-diazepan-5-one (CID 63675370) is 1-(4-amino-3-propoxyphenyl)-1,4-diazepan-5-one.
What is the SMILES notation for 1-(4-amino-3-propoxyphenyl)-1,4-diazepan-5-one?
The canonical SMILES for 1-(4-amino-3-propoxyphenyl)-1,4-diazepan-5-one is CCCOc1cc(N2CCNC(=O)CC2)ccc1N.
What is the InChIKey of 1-(4-amino-3-propoxyphenyl)-1,4-diazepan-5-one?
The InChIKey is UYPJJMBAAXSIHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2/c1-2-9-19-13-10-11(3-4-12(13)15)17-7-5-14(18)16-6-8-17/h3-4,10H,2,5-9,15H2,1H3,(H,16,18).
What are the key properties of 1-(4-amino-3-propoxyphenyl)-1,4-diazepan-5-one?
1-(4-amino-3-propoxyphenyl)-1,4-diazepan-5-one has a molecular weight of 263.34 g/mol, XLogP of 1.38, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-3-propoxyphenyl)-1,4-diazepan-5-one is sourced from PubChem (CID 63675370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).