2-amino-N-(2-aminoethoxy)-N-propyl-3H-1-benzazepine-4-carboxamide

C16H22N4O2 — CID 170649157

IUPAC2-amino-N-(2-aminoethoxy)-N-propyl-3H-1-benzazepine-4-carboxamide
SMILESCCCN(OCCN)C(=O)C1=Cc2ccccc2N=C(N)C1
InChIInChI=1S/C16H22N4O2/c1-2-8-20(22-9-7-17)16(21)13-10-12-5-3-4-6-14(12)19-15(18)11-13/h3-6,10H,2,7-9,11,17H2,1H3,(H2,18,19)
InChIKeyUVMDGGXMAIVTOL-UHFFFAOYSA-N
MW302.38 g/mol
LogP1.59
Rot. Bonds6

About 2-amino-N-(2-aminoethoxy)-N-propyl-3H-1-benzazepine-4-carboxamide

2-amino-N-(2-aminoethoxy)-N-propyl-3H-1-benzazepine-4-carboxamide (PubChem CID 170649157) has the molecular formula C16H22N4O2 and a molecular weight of 302.38 g/mol. Its IUPAC name is 2-amino-N-(2-aminoethoxy)-N-propyl-3H-1-benzazepine-4-carboxamide.

Molecular Properties

Compound Name2-amino-N-(2-aminoethoxy)-N-propyl-3H-1-benzazepine-4-carboxamide
PubChem CID170649157
Molecular FormulaC16H22N4O2
Molecular Weight302.38 g/mol
Exact Mass302.17
IUPAC Name2-amino-N-(2-aminoethoxy)-N-propyl-3H-1-benzazepine-4-carboxamide
SMILESCCCN(OCCN)C(=O)C1=Cc2ccccc2N=C(N)C1
InChIInChI=1S/C16H22N4O2/c1-2-8-20(22-9-7-17)16(21)13-10-12-5-3-4-6-14(12)19-15(18)11-13/h3-6,10H,2,7-9,11,17H2,1H3,(H2,18,19)
InChIKeyUVMDGGXMAIVTOL-UHFFFAOYSA-N
XLogP1.59
TPSA93.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.38
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-(2-aminoethoxy)-N-propyl-3H-1-benzazepine-4-carboxamide?
The IUPAC name of 2-amino-N-(2-aminoethoxy)-N-propyl-3H-1-benzazepine-4-carboxamide (CID 170649157) is 2-amino-N-(2-aminoethoxy)-N-propyl-3H-1-benzazepine-4-carboxamide.
What is the SMILES notation for 2-amino-N-(2-aminoethoxy)-N-propyl-3H-1-benzazepine-4-carboxamide?
The canonical SMILES for 2-amino-N-(2-aminoethoxy)-N-propyl-3H-1-benzazepine-4-carboxamide is CCCN(OCCN)C(=O)C1=Cc2ccccc2N=C(N)C1.
What is the InChIKey of 2-amino-N-(2-aminoethoxy)-N-propyl-3H-1-benzazepine-4-carboxamide?
The InChIKey is UVMDGGXMAIVTOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O2/c1-2-8-20(22-9-7-17)16(21)13-10-12-5-3-4-6-14(12)19-15(18)11-13/h3-6,10H,2,7-9,11,17H2,1H3,(H2,18,19).
What are the key properties of 2-amino-N-(2-aminoethoxy)-N-propyl-3H-1-benzazepine-4-carboxamide?
2-amino-N-(2-aminoethoxy)-N-propyl-3H-1-benzazepine-4-carboxamide has a molecular weight of 302.38 g/mol, XLogP of 1.59, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-(2-aminoethoxy)-N-propyl-3H-1-benzazepine-4-carboxamide is sourced from PubChem (CID 170649157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).