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

C36H40N2O3 — CID 127046276

IUPACN,N-dimethyl-3-[2-[3-[2-(2-naphthalen-1-yloxyethoxy)ethoxy]prop-1-ynyl]-5,6-dihydrobenzo[b][1]benzazepin-11-yl]propan-1-amine
SMILESCN(C)CCCN1c2ccccc2CCc2ccc(C#CCOCCOCCOc3cccc4ccccc34)cc21
InChIInChI=1S/C36H40N2O3/c1-37(2)21-9-22-38-34-15-6-4-12-31(34)19-20-32-18-17-29(28-35(32)38)10-8-23-39-24-25-40-26-27-41-36-16-7-13-30-11-3-5-14-33(30)36/h3-7,11-18,28H,9,19-27H2,1-2H3
InChIKeyUPYIDQGFWFRRPG-UHFFFAOYSA-N
MW548.73 g/mol
LogP6.49
Rot. Bonds12

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

N,N-dimethyl-3-[2-[3-[2-(2-naphthalen-1-yloxyethoxy)ethoxy]prop-1-ynyl]-5,6-dihydrobenzo[b][1]benzazepin-11-yl]propan-1-amine (PubChem CID 127046276) has the molecular formula C36H40N2O3 and a molecular weight of 548.73 g/mol. Its IUPAC name is N,N-dimethyl-3-[2-[3-[2-(2-naphthalen-1-yloxyethoxy)ethoxy]prop-1-ynyl]-5,6-dihydrobenzo[b][1]benzazepin-11-yl]propan-1-amine.

Molecular Properties

Compound NameN,N-dimethyl-3-[2-[3-[2-(2-naphthalen-1-yloxyethoxy)ethoxy]prop-1-ynyl]-5,6-dihydrobenzo[b][1]benzazepin-11-yl]propan-1-amine
PubChem CID127046276
Molecular FormulaC36H40N2O3
Molecular Weight548.73 g/mol
Exact Mass548.30
IUPAC NameN,N-dimethyl-3-[2-[3-[2-(2-naphthalen-1-yloxyethoxy)ethoxy]prop-1-ynyl]-5,6-dihydrobenzo[b][1]benzazepin-11-yl]propan-1-amine
SMILESCN(C)CCCN1c2ccccc2CCc2ccc(C#CCOCCOCCOc3cccc4ccccc34)cc21
InChIInChI=1S/C36H40N2O3/c1-37(2)21-9-22-38-34-15-6-4-12-31(34)19-20-32-18-17-29(28-35(32)38)10-8-23-39-24-25-40-26-27-41-36-16-7-13-30-11-3-5-14-33(30)36/h3-7,11-18,28H,9,19-27H2,1-2H3
InChIKeyUPYIDQGFWFRRPG-UHFFFAOYSA-N
XLogP6.49
TPSA34.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.73
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-3-[2-[3-[2-(2-naphthalen-1-yloxyethoxy)ethoxy]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-(2-naphthalen-1-yloxyethoxy)ethoxy]prop-1-ynyl]-5,6-dihydrobenzo[b][1]benzazepin-11-yl]propan-1-amine (CID 127046276) is N,N-dimethyl-3-[2-[3-[2-(2-naphthalen-1-yloxyethoxy)ethoxy]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-(2-naphthalen-1-yloxyethoxy)ethoxy]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-(2-naphthalen-1-yloxyethoxy)ethoxy]prop-1-ynyl]-5,6-dihydrobenzo[b][1]benzazepin-11-yl]propan-1-amine is CN(C)CCCN1c2ccccc2CCc2ccc(C#CCOCCOCCOc3cccc4ccccc34)cc21.
What is the InChIKey of N,N-dimethyl-3-[2-[3-[2-(2-naphthalen-1-yloxyethoxy)ethoxy]prop-1-ynyl]-5,6-dihydrobenzo[b][1]benzazepin-11-yl]propan-1-amine?
The InChIKey is UPYIDQGFWFRRPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40N2O3/c1-37(2)21-9-22-38-34-15-6-4-12-31(34)19-20-32-18-17-29(28-35(32)38)10-8-23-39-24-25-40-26-27-41-36-16-7-13-30-11-3-5-14-33(30)36/h3-7,11-18,28H,9,19-27H2,1-2H3.
What are the key properties of N,N-dimethyl-3-[2-[3-[2-(2-naphthalen-1-yloxyethoxy)ethoxy]prop-1-ynyl]-5,6-dihydrobenzo[b][1]benzazepin-11-yl]propan-1-amine?
N,N-dimethyl-3-[2-[3-[2-(2-naphthalen-1-yloxyethoxy)ethoxy]prop-1-ynyl]-5,6-dihydrobenzo[b][1]benzazepin-11-yl]propan-1-amine has a molecular weight of 548.73 g/mol, XLogP of 6.49, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-3-[2-[3-[2-(2-naphthalen-1-yloxyethoxy)ethoxy]prop-1-ynyl]-5,6-dihydrobenzo[b][1]benzazepin-11-yl]propan-1-amine is sourced from PubChem (CID 127046276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).