1-[(3-aminophenyl)methyl]-3,5-dihydro-2,3-benzodiazepin-4-one;ethane

C20H27N3O — CID 142826020

IUPAC1-[(3-aminophenyl)methyl]-3,5-dihydro-2,3-benzodiazepin-4-one;ethane
SMILESCC.CC.Nc1cccc(CC2=NNC(=O)Cc3ccccc32)c1
InChIInChI=1S/C16H15N3O.2C2H6/c17-13-6-3-4-11(8-13)9-15-14-7-2-1-5-12(14)10-16(20)19-18-15;2*1-2/h1-8H,9-10,17H2,(H,19,20);2*1-2H3
InChIKeyWDIQITDIOHJPNF-UHFFFAOYSA-N
MW325.46 g/mol
LogP3.94
Rot. Bonds2

About 1-[(3-aminophenyl)methyl]-3,5-dihydro-2,3-benzodiazepin-4-one;ethane

1-[(3-aminophenyl)methyl]-3,5-dihydro-2,3-benzodiazepin-4-one;ethane (PubChem CID 142826020) has the molecular formula C20H27N3O and a molecular weight of 325.46 g/mol. Its IUPAC name is 1-[(3-aminophenyl)methyl]-3,5-dihydro-2,3-benzodiazepin-4-one;ethane.

Molecular Properties

Compound Name1-[(3-aminophenyl)methyl]-3,5-dihydro-2,3-benzodiazepin-4-one;ethane
PubChem CID142826020
Molecular FormulaC20H27N3O
Molecular Weight325.46 g/mol
Exact Mass325.22
IUPAC Name1-[(3-aminophenyl)methyl]-3,5-dihydro-2,3-benzodiazepin-4-one;ethane
SMILESCC.CC.Nc1cccc(CC2=NNC(=O)Cc3ccccc32)c1
InChIInChI=1S/C16H15N3O.2C2H6/c17-13-6-3-4-11(8-13)9-15-14-7-2-1-5-12(14)10-16(20)19-18-15;2*1-2/h1-8H,9-10,17H2,(H,19,20);2*1-2H3
InChIKeyWDIQITDIOHJPNF-UHFFFAOYSA-N
XLogP3.94
TPSA67.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.46
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-aminophenyl)methyl]-3,5-dihydro-2,3-benzodiazepin-4-one;ethane?
The IUPAC name of 1-[(3-aminophenyl)methyl]-3,5-dihydro-2,3-benzodiazepin-4-one;ethane (CID 142826020) is 1-[(3-aminophenyl)methyl]-3,5-dihydro-2,3-benzodiazepin-4-one;ethane.
What is the SMILES notation for 1-[(3-aminophenyl)methyl]-3,5-dihydro-2,3-benzodiazepin-4-one;ethane?
The canonical SMILES for 1-[(3-aminophenyl)methyl]-3,5-dihydro-2,3-benzodiazepin-4-one;ethane is CC.CC.Nc1cccc(CC2=NNC(=O)Cc3ccccc32)c1.
What is the InChIKey of 1-[(3-aminophenyl)methyl]-3,5-dihydro-2,3-benzodiazepin-4-one;ethane?
The InChIKey is WDIQITDIOHJPNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O.2C2H6/c17-13-6-3-4-11(8-13)9-15-14-7-2-1-5-12(14)10-16(20)19-18-15;2*1-2/h1-8H,9-10,17H2,(H,19,20);2*1-2H3.
What are the key properties of 1-[(3-aminophenyl)methyl]-3,5-dihydro-2,3-benzodiazepin-4-one;ethane?
1-[(3-aminophenyl)methyl]-3,5-dihydro-2,3-benzodiazepin-4-one;ethane has a molecular weight of 325.46 g/mol, XLogP of 3.94, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-aminophenyl)methyl]-3,5-dihydro-2,3-benzodiazepin-4-one;ethane is sourced from PubChem (CID 142826020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).