2-[3-[[4-[(diaminomethylideneamino)methyl]phenyl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-4-yl]acetic acid

C21H26N4O2 — CID 69158616

IUPAC2-[3-[[4-[(diaminomethylideneamino)methyl]phenyl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-4-yl]acetic acid
SMILESNC(N)=NCc1ccc(CN2CCc3ccccc3CC2CC(=O)O)cc1
InChIInChI=1S/C21H26N4O2/c22-21(23)24-13-15-5-7-16(8-6-15)14-25-10-9-17-3-1-2-4-18(17)11-19(25)12-20(26)27/h1-8,19H,9-14H2,(H,26,27)(H4,22,23,24)
InChIKeyABKKPGZCWSHZRS-UHFFFAOYSA-N
MW366.47 g/mol
LogP1.90
Rot. Bonds6

About 2-[3-[[4-[(diaminomethylideneamino)methyl]phenyl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-4-yl]acetic acid

2-[3-[[4-[(diaminomethylideneamino)methyl]phenyl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-4-yl]acetic acid (PubChem CID 69158616) has the molecular formula C21H26N4O2 and a molecular weight of 366.47 g/mol. Its IUPAC name is 2-[3-[[4-[(diaminomethylideneamino)methyl]phenyl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[[4-[(diaminomethylideneamino)methyl]phenyl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-4-yl]acetic acid
PubChem CID69158616
Molecular FormulaC21H26N4O2
Molecular Weight366.47 g/mol
Exact Mass366.21
IUPAC Name2-[3-[[4-[(diaminomethylideneamino)methyl]phenyl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-4-yl]acetic acid
SMILESNC(N)=NCc1ccc(CN2CCc3ccccc3CC2CC(=O)O)cc1
InChIInChI=1S/C21H26N4O2/c22-21(23)24-13-15-5-7-16(8-6-15)14-25-10-9-17-3-1-2-4-18(17)11-19(25)12-20(26)27/h1-8,19H,9-14H2,(H,26,27)(H4,22,23,24)
InChIKeyABKKPGZCWSHZRS-UHFFFAOYSA-N
XLogP1.90
TPSA104.94 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.47
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 2-[3-[[4-[(diaminomethylideneamino)methyl]phenyl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-4-yl]acetic acid 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-[3-[[4-[(diaminomethylideneamino)methyl]phenyl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-4-yl]acetic acid?
The IUPAC name of 2-[3-[[4-[(diaminomethylideneamino)methyl]phenyl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-4-yl]acetic acid (CID 69158616) is 2-[3-[[4-[(diaminomethylideneamino)methyl]phenyl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-4-yl]acetic acid.
What is the SMILES notation for 2-[3-[[4-[(diaminomethylideneamino)methyl]phenyl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-4-yl]acetic acid?
The canonical SMILES for 2-[3-[[4-[(diaminomethylideneamino)methyl]phenyl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-4-yl]acetic acid is NC(N)=NCc1ccc(CN2CCc3ccccc3CC2CC(=O)O)cc1.
What is the InChIKey of 2-[3-[[4-[(diaminomethylideneamino)methyl]phenyl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-4-yl]acetic acid?
The InChIKey is ABKKPGZCWSHZRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O2/c22-21(23)24-13-15-5-7-16(8-6-15)14-25-10-9-17-3-1-2-4-18(17)11-19(25)12-20(26)27/h1-8,19H,9-14H2,(H,26,27)(H4,22,23,24).
What are the key properties of 2-[3-[[4-[(diaminomethylideneamino)methyl]phenyl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-4-yl]acetic acid?
2-[3-[[4-[(diaminomethylideneamino)methyl]phenyl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-4-yl]acetic acid has a molecular weight of 366.47 g/mol, XLogP of 1.90, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[4-[(diaminomethylideneamino)methyl]phenyl]methyl]-1,2,4,5-tetrahydro-3-benzazepin-4-yl]acetic acid is sourced from PubChem (CID 69158616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).