2-amino-8-N-[3-(aminomethyl)-5-methylphenyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide

C26H33N5O2 — CID 122510269

IUPAC2-amino-8-N-[3-(aminomethyl)-5-methylphenyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide
SMILESCCCN(CCC)C(=O)C1=Cc2ccc(C(=O)Nc3cc(C)cc(CN)c3)cc2N=C(N)C1
InChIInChI=1S/C26H33N5O2/c1-4-8-31(9-5-2)26(33)21-13-19-6-7-20(14-23(19)30-24(28)15-21)25(32)29-22-11-17(3)10-18(12-22)16-27/h6-7,10-14H,4-5,8-9,15-16,27H2,1-3H3,(H2,28,30)(H,29,32)
InChIKeySBTHMGWKVZDJNK-UHFFFAOYSA-N
MW447.58 g/mol
LogP4.13
Rot. Bonds8

About 2-amino-8-N-[3-(aminomethyl)-5-methylphenyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide

2-amino-8-N-[3-(aminomethyl)-5-methylphenyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide (PubChem CID 122510269) has the molecular formula C26H33N5O2 and a molecular weight of 447.58 g/mol. Its IUPAC name is 2-amino-8-N-[3-(aminomethyl)-5-methylphenyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide.

Molecular Properties

Compound Name2-amino-8-N-[3-(aminomethyl)-5-methylphenyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide
PubChem CID122510269
Molecular FormulaC26H33N5O2
Molecular Weight447.58 g/mol
Exact Mass447.26
IUPAC Name2-amino-8-N-[3-(aminomethyl)-5-methylphenyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide
SMILESCCCN(CCC)C(=O)C1=Cc2ccc(C(=O)Nc3cc(C)cc(CN)c3)cc2N=C(N)C1
InChIInChI=1S/C26H33N5O2/c1-4-8-31(9-5-2)26(33)21-13-19-6-7-20(14-23(19)30-24(28)15-21)25(32)29-22-11-17(3)10-18(12-22)16-27/h6-7,10-14H,4-5,8-9,15-16,27H2,1-3H3,(H2,28,30)(H,29,32)
InChIKeySBTHMGWKVZDJNK-UHFFFAOYSA-N
XLogP4.13
TPSA113.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.58
LogP ≤ 54.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-amino-8-N-[3-(aminomethyl)-5-methylphenyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-amino-8-N-[3-(aminomethyl)-5-methylphenyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide?
The IUPAC name of 2-amino-8-N-[3-(aminomethyl)-5-methylphenyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide (CID 122510269) is 2-amino-8-N-[3-(aminomethyl)-5-methylphenyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide.
What is the SMILES notation for 2-amino-8-N-[3-(aminomethyl)-5-methylphenyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide?
The canonical SMILES for 2-amino-8-N-[3-(aminomethyl)-5-methylphenyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide is CCCN(CCC)C(=O)C1=Cc2ccc(C(=O)Nc3cc(C)cc(CN)c3)cc2N=C(N)C1.
What is the InChIKey of 2-amino-8-N-[3-(aminomethyl)-5-methylphenyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide?
The InChIKey is SBTHMGWKVZDJNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5O2/c1-4-8-31(9-5-2)26(33)21-13-19-6-7-20(14-23(19)30-24(28)15-21)25(32)29-22-11-17(3)10-18(12-22)16-27/h6-7,10-14H,4-5,8-9,15-16,27H2,1-3H3,(H2,28,30)(H,29,32).
What are the key properties of 2-amino-8-N-[3-(aminomethyl)-5-methylphenyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide?
2-amino-8-N-[3-(aminomethyl)-5-methylphenyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide has a molecular weight of 447.58 g/mol, XLogP of 4.13, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-8-N-[3-(aminomethyl)-5-methylphenyl]-4-N,4-N-dipropyl-3H-1-benzazepine-4,8-dicarboxamide is sourced from PubChem (CID 122510269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).