7-N,5-dimethyl-7-N-(2-methylpent-3-ynyl)-4-N-pent-1-en-2-yl-2H-azepine-4,7-diamine

C19H29N3 — CID 130216638

IUPAC7-N,5-dimethyl-7-N-(2-methylpent-3-ynyl)-4-N-pent-1-en-2-yl-2H-azepine-4,7-diamine
SMILESC=C(CCC)NC1=CCN=C(N(C)CC(C)C#CC)C=C1C
InChIInChI=1S/C19H29N3/c1-7-9-15(3)14-22(6)19-13-16(4)18(11-12-20-19)21-17(5)10-8-2/h11,13,15,21H,5,8,10,12,14H2,1-4,6H3
InChIKeyDIYRVXMYYXHKQK-UHFFFAOYSA-N
MW299.46 g/mol
LogP3.72
Rot. Bonds6

About 7-N,5-dimethyl-7-N-(2-methylpent-3-ynyl)-4-N-pent-1-en-2-yl-2H-azepine-4,7-diamine

7-N,5-dimethyl-7-N-(2-methylpent-3-ynyl)-4-N-pent-1-en-2-yl-2H-azepine-4,7-diamine (PubChem CID 130216638) has the molecular formula C19H29N3 and a molecular weight of 299.46 g/mol. Its IUPAC name is 7-N,5-dimethyl-7-N-(2-methylpent-3-ynyl)-4-N-pent-1-en-2-yl-2H-azepine-4,7-diamine.

Molecular Properties

Compound Name7-N,5-dimethyl-7-N-(2-methylpent-3-ynyl)-4-N-pent-1-en-2-yl-2H-azepine-4,7-diamine
PubChem CID130216638
Molecular FormulaC19H29N3
Molecular Weight299.46 g/mol
Exact Mass299.24
IUPAC Name7-N,5-dimethyl-7-N-(2-methylpent-3-ynyl)-4-N-pent-1-en-2-yl-2H-azepine-4,7-diamine
SMILESC=C(CCC)NC1=CCN=C(N(C)CC(C)C#CC)C=C1C
InChIInChI=1S/C19H29N3/c1-7-9-15(3)14-22(6)19-13-16(4)18(11-12-20-19)21-17(5)10-8-2/h11,13,15,21H,5,8,10,12,14H2,1-4,6H3
InChIKeyDIYRVXMYYXHKQK-UHFFFAOYSA-N
XLogP3.72
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.46
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 7-N,5-dimethyl-7-N-(2-methylpent-3-ynyl)-4-N-pent-1-en-2-yl-2H-azepine-4,7-diamine 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 7-N,5-dimethyl-7-N-(2-methylpent-3-ynyl)-4-N-pent-1-en-2-yl-2H-azepine-4,7-diamine?
The IUPAC name of 7-N,5-dimethyl-7-N-(2-methylpent-3-ynyl)-4-N-pent-1-en-2-yl-2H-azepine-4,7-diamine (CID 130216638) is 7-N,5-dimethyl-7-N-(2-methylpent-3-ynyl)-4-N-pent-1-en-2-yl-2H-azepine-4,7-diamine.
What is the SMILES notation for 7-N,5-dimethyl-7-N-(2-methylpent-3-ynyl)-4-N-pent-1-en-2-yl-2H-azepine-4,7-diamine?
The canonical SMILES for 7-N,5-dimethyl-7-N-(2-methylpent-3-ynyl)-4-N-pent-1-en-2-yl-2H-azepine-4,7-diamine is C=C(CCC)NC1=CCN=C(N(C)CC(C)C#CC)C=C1C.
What is the InChIKey of 7-N,5-dimethyl-7-N-(2-methylpent-3-ynyl)-4-N-pent-1-en-2-yl-2H-azepine-4,7-diamine?
The InChIKey is DIYRVXMYYXHKQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3/c1-7-9-15(3)14-22(6)19-13-16(4)18(11-12-20-19)21-17(5)10-8-2/h11,13,15,21H,5,8,10,12,14H2,1-4,6H3.
What are the key properties of 7-N,5-dimethyl-7-N-(2-methylpent-3-ynyl)-4-N-pent-1-en-2-yl-2H-azepine-4,7-diamine?
7-N,5-dimethyl-7-N-(2-methylpent-3-ynyl)-4-N-pent-1-en-2-yl-2H-azepine-4,7-diamine has a molecular weight of 299.46 g/mol, XLogP of 3.72, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-N,5-dimethyl-7-N-(2-methylpent-3-ynyl)-4-N-pent-1-en-2-yl-2H-azepine-4,7-diamine is sourced from PubChem (CID 130216638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).