4-(4-amino-3-ethoxyphenyl)-1-methyl-1,4-diazepan-2-one

C14H21N3O2 — CID 102888311

IUPAC4-(4-amino-3-ethoxyphenyl)-1-methyl-1,4-diazepan-2-one
SMILESCCOc1cc(N2CCCN(C)C(=O)C2)ccc1N
InChIInChI=1S/C14H21N3O2/c1-3-19-13-9-11(5-6-12(13)15)17-8-4-7-16(2)14(18)10-17/h5-6,9H,3-4,7-8,10,15H2,1-2H3
InChIKeyMGUPXGJVMQFDIT-UHFFFAOYSA-N
MW263.34 g/mol
LogP1.34
Rot. Bonds3

About 4-(4-amino-3-ethoxyphenyl)-1-methyl-1,4-diazepan-2-one

4-(4-amino-3-ethoxyphenyl)-1-methyl-1,4-diazepan-2-one (PubChem CID 102888311) has the molecular formula C14H21N3O2 and a molecular weight of 263.34 g/mol. Its IUPAC name is 4-(4-amino-3-ethoxyphenyl)-1-methyl-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-(4-amino-3-ethoxyphenyl)-1-methyl-1,4-diazepan-2-one
PubChem CID102888311
Molecular FormulaC14H21N3O2
Molecular Weight263.34 g/mol
Exact Mass263.16
IUPAC Name4-(4-amino-3-ethoxyphenyl)-1-methyl-1,4-diazepan-2-one
SMILESCCOc1cc(N2CCCN(C)C(=O)C2)ccc1N
InChIInChI=1S/C14H21N3O2/c1-3-19-13-9-11(5-6-12(13)15)17-8-4-7-16(2)14(18)10-17/h5-6,9H,3-4,7-8,10,15H2,1-2H3
InChIKeyMGUPXGJVMQFDIT-UHFFFAOYSA-N
XLogP1.34
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 51.34
H-Bond Donors ≤ 51
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 4-(4-amino-3-ethoxyphenyl)-1-methyl-1,4-diazepan-2-one?
The IUPAC name of 4-(4-amino-3-ethoxyphenyl)-1-methyl-1,4-diazepan-2-one (CID 102888311) is 4-(4-amino-3-ethoxyphenyl)-1-methyl-1,4-diazepan-2-one.
What is the SMILES notation for 4-(4-amino-3-ethoxyphenyl)-1-methyl-1,4-diazepan-2-one?
The canonical SMILES for 4-(4-amino-3-ethoxyphenyl)-1-methyl-1,4-diazepan-2-one is CCOc1cc(N2CCCN(C)C(=O)C2)ccc1N.
What is the InChIKey of 4-(4-amino-3-ethoxyphenyl)-1-methyl-1,4-diazepan-2-one?
The InChIKey is MGUPXGJVMQFDIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2/c1-3-19-13-9-11(5-6-12(13)15)17-8-4-7-16(2)14(18)10-17/h5-6,9H,3-4,7-8,10,15H2,1-2H3.
What are the key properties of 4-(4-amino-3-ethoxyphenyl)-1-methyl-1,4-diazepan-2-one?
4-(4-amino-3-ethoxyphenyl)-1-methyl-1,4-diazepan-2-one has a molecular weight of 263.34 g/mol, XLogP of 1.34, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-amino-3-ethoxyphenyl)-1-methyl-1,4-diazepan-2-one is sourced from PubChem (CID 102888311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).