2-amino-8-N-[3-[2-(2-aminoethoxy)ethoxymethyl]phenyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide

C29H39N5O4 — CID 122510254

IUPAC2-amino-8-N-[3-[2-(2-aminoethoxy)ethoxymethyl]phenyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide
SMILESCCCN(CCC)C(=O)C1=Cc2ccc(C(=O)Nc3cccc(COCCOCCN)c3)cc2N=C(N)C1
InChIInChI=1S/C29H39N5O4/c1-3-11-34(12-4-2)29(36)24-17-22-8-9-23(18-26(22)33-27(31)19-24)28(35)32-25-7-5-6-21(16-25)20-38-15-14-37-13-10-30/h5-9,16-18H,3-4,10-15,19-20,30H2,1-2H3,(H2,31,33)(H,32,35)
InChIKeyBFNYMTDJMJIUQM-UHFFFAOYSA-N
MW521.66 g/mol
LogP3.86
Rot. Bonds14

About 2-amino-8-N-[3-[2-(2-aminoethoxy)ethoxymethyl]phenyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide

2-amino-8-N-[3-[2-(2-aminoethoxy)ethoxymethyl]phenyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide (PubChem CID 122510254) has the molecular formula C29H39N5O4 and a molecular weight of 521.66 g/mol. Its IUPAC name is 2-amino-8-N-[3-[2-(2-aminoethoxy)ethoxymethyl]phenyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide.

Molecular Properties

Compound Name2-amino-8-N-[3-[2-(2-aminoethoxy)ethoxymethyl]phenyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide
PubChem CID122510254
Molecular FormulaC29H39N5O4
Molecular Weight521.66 g/mol
Exact Mass521.30
IUPAC Name2-amino-8-N-[3-[2-(2-aminoethoxy)ethoxymethyl]phenyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide
SMILESCCCN(CCC)C(=O)C1=Cc2ccc(C(=O)Nc3cccc(COCCOCCN)c3)cc2N=C(N)C1
InChIInChI=1S/C29H39N5O4/c1-3-11-34(12-4-2)29(36)24-17-22-8-9-23(18-26(22)33-27(31)19-24)28(35)32-25-7-5-6-21(16-25)20-38-15-14-37-13-10-30/h5-9,16-18H,3-4,10-15,19-20,30H2,1-2H3,(H2,31,33)(H,32,35)
InChIKeyBFNYMTDJMJIUQM-UHFFFAOYSA-N
XLogP3.86
TPSA132.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.66
LogP ≤ 53.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-8-N-[3-[2-(2-aminoethoxy)ethoxymethyl]phenyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide?
The IUPAC name of 2-amino-8-N-[3-[2-(2-aminoethoxy)ethoxymethyl]phenyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide (CID 122510254) is 2-amino-8-N-[3-[2-(2-aminoethoxy)ethoxymethyl]phenyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide.
What is the SMILES notation for 2-amino-8-N-[3-[2-(2-aminoethoxy)ethoxymethyl]phenyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide?
The canonical SMILES for 2-amino-8-N-[3-[2-(2-aminoethoxy)ethoxymethyl]phenyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide is CCCN(CCC)C(=O)C1=Cc2ccc(C(=O)Nc3cccc(COCCOCCN)c3)cc2N=C(N)C1.
What is the InChIKey of 2-amino-8-N-[3-[2-(2-aminoethoxy)ethoxymethyl]phenyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide?
The InChIKey is BFNYMTDJMJIUQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N5O4/c1-3-11-34(12-4-2)29(36)24-17-22-8-9-23(18-26(22)33-27(31)19-24)28(35)32-25-7-5-6-21(16-25)20-38-15-14-37-13-10-30/h5-9,16-18H,3-4,10-15,19-20,30H2,1-2H3,(H2,31,33)(H,32,35).
What are the key properties of 2-amino-8-N-[3-[2-(2-aminoethoxy)ethoxymethyl]phenyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide?
2-amino-8-N-[3-[2-(2-aminoethoxy)ethoxymethyl]phenyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide has a molecular weight of 521.66 g/mol, XLogP of 3.86, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-8-N-[3-[2-(2-aminoethoxy)ethoxymethyl]phenyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide is sourced from PubChem (CID 122510254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).