N,N-dimethyl-3-[2-[3-(2-naphthalen-2-yloxyethoxy)prop-1-ynyl]-5,6-dihydrobenzo[b][1]benzazepin-11-yl]propan-1-amine

C34H36N2O2 — CID 127047092

IUPACN,N-dimethyl-3-[2-[3-(2-naphthalen-2-yloxyethoxy)prop-1-ynyl]-5,6-dihydrobenzo[b][1]benzazepin-11-yl]propan-1-amine
SMILESCN(C)CCCN1c2ccccc2CCc2ccc(C#CCOCCOc3ccc4ccccc4c3)cc21
InChIInChI=1S/C34H36N2O2/c1-35(2)20-8-21-36-33-13-6-5-11-29(33)16-17-30-15-14-27(25-34(30)36)9-7-22-37-23-24-38-32-19-18-28-10-3-4-12-31(28)26-32/h3-6,10-15,18-19,25-26H,8,16-17,20-24H2,1-2H3
InChIKeyMTXKCUBGCBAAFD-UHFFFAOYSA-N
MW504.67 g/mol
LogP6.48
Rot. Bonds9

About N,N-dimethyl-3-[2-[3-(2-naphthalen-2-yloxyethoxy)prop-1-ynyl]-5,6-dihydrobenzo[b][1]benzazepin-11-yl]propan-1-amine

N,N-dimethyl-3-[2-[3-(2-naphthalen-2-yloxyethoxy)prop-1-ynyl]-5,6-dihydrobenzo[b][1]benzazepin-11-yl]propan-1-amine (PubChem CID 127047092) has the molecular formula C34H36N2O2 and a molecular weight of 504.67 g/mol. Its IUPAC name is N,N-dimethyl-3-[2-[3-(2-naphthalen-2-yloxyethoxy)prop-1-ynyl]-5,6-dihydrobenzo[b][1]benzazepin-11-yl]propan-1-amine.

Molecular Properties

Compound NameN,N-dimethyl-3-[2-[3-(2-naphthalen-2-yloxyethoxy)prop-1-ynyl]-5,6-dihydrobenzo[b][1]benzazepin-11-yl]propan-1-amine
PubChem CID127047092
Molecular FormulaC34H36N2O2
Molecular Weight504.67 g/mol
Exact Mass504.28
IUPAC NameN,N-dimethyl-3-[2-[3-(2-naphthalen-2-yloxyethoxy)prop-1-ynyl]-5,6-dihydrobenzo[b][1]benzazepin-11-yl]propan-1-amine
SMILESCN(C)CCCN1c2ccccc2CCc2ccc(C#CCOCCOc3ccc4ccccc4c3)cc21
InChIInChI=1S/C34H36N2O2/c1-35(2)20-8-21-36-33-13-6-5-11-29(33)16-17-30-15-14-27(25-34(30)36)9-7-22-37-23-24-38-32-19-18-28-10-3-4-12-31(28)26-32/h3-6,10-15,18-19,25-26H,8,16-17,20-24H2,1-2H3
InChIKeyMTXKCUBGCBAAFD-UHFFFAOYSA-N
XLogP6.48
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.67
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N,N-dimethyl-3-[2-[3-(2-naphthalen-2-yloxyethoxy)prop-1-ynyl]-5,6-dihydrobenzo[b][1]benzazepin-11-yl]propan-1-amine 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 N,N-dimethyl-3-[2-[3-(2-naphthalen-2-yloxyethoxy)prop-1-ynyl]-5,6-dihydrobenzo[b][1]benzazepin-11-yl]propan-1-amine?
The IUPAC name of N,N-dimethyl-3-[2-[3-(2-naphthalen-2-yloxyethoxy)prop-1-ynyl]-5,6-dihydrobenzo[b][1]benzazepin-11-yl]propan-1-amine (CID 127047092) is N,N-dimethyl-3-[2-[3-(2-naphthalen-2-yloxyethoxy)prop-1-ynyl]-5,6-dihydrobenzo[b][1]benzazepin-11-yl]propan-1-amine.
What is the SMILES notation for N,N-dimethyl-3-[2-[3-(2-naphthalen-2-yloxyethoxy)prop-1-ynyl]-5,6-dihydrobenzo[b][1]benzazepin-11-yl]propan-1-amine?
The canonical SMILES for N,N-dimethyl-3-[2-[3-(2-naphthalen-2-yloxyethoxy)prop-1-ynyl]-5,6-dihydrobenzo[b][1]benzazepin-11-yl]propan-1-amine is CN(C)CCCN1c2ccccc2CCc2ccc(C#CCOCCOc3ccc4ccccc4c3)cc21.
What is the InChIKey of N,N-dimethyl-3-[2-[3-(2-naphthalen-2-yloxyethoxy)prop-1-ynyl]-5,6-dihydrobenzo[b][1]benzazepin-11-yl]propan-1-amine?
The InChIKey is MTXKCUBGCBAAFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36N2O2/c1-35(2)20-8-21-36-33-13-6-5-11-29(33)16-17-30-15-14-27(25-34(30)36)9-7-22-37-23-24-38-32-19-18-28-10-3-4-12-31(28)26-32/h3-6,10-15,18-19,25-26H,8,16-17,20-24H2,1-2H3.
What are the key properties of N,N-dimethyl-3-[2-[3-(2-naphthalen-2-yloxyethoxy)prop-1-ynyl]-5,6-dihydrobenzo[b][1]benzazepin-11-yl]propan-1-amine?
N,N-dimethyl-3-[2-[3-(2-naphthalen-2-yloxyethoxy)prop-1-ynyl]-5,6-dihydrobenzo[b][1]benzazepin-11-yl]propan-1-amine has a molecular weight of 504.67 g/mol, XLogP of 6.48, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-3-[2-[3-(2-naphthalen-2-yloxyethoxy)prop-1-ynyl]-5,6-dihydrobenzo[b][1]benzazepin-11-yl]propan-1-amine is sourced from PubChem (CID 127047092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).