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

C35H38N2O2 — CID 127046067

IUPACN,N-dimethyl-3-[2-[3-(3-naphthalen-1-yloxypropoxy)prop-1-ynyl]-5,6-dihydrobenzo[b][1]benzazepin-11-yl]propan-1-amine
SMILESCN(C)CCCN1c2ccccc2CCc2ccc(C#CCOCCCOc3cccc4ccccc34)cc21
InChIInChI=1S/C35H38N2O2/c1-36(2)22-9-23-37-33-16-6-4-13-30(33)20-21-31-19-18-28(27-34(31)37)11-8-24-38-25-10-26-39-35-17-7-14-29-12-3-5-15-32(29)35/h3-7,12-19,27H,9-10,20-26H2,1-2H3
InChIKeyWSWUZLYXIOLXMW-UHFFFAOYSA-N
MW518.70 g/mol
LogP6.87
Rot. Bonds10

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

N,N-dimethyl-3-[2-[3-(3-naphthalen-1-yloxypropoxy)prop-1-ynyl]-5,6-dihydrobenzo[b][1]benzazepin-11-yl]propan-1-amine (PubChem CID 127046067) has the molecular formula C35H38N2O2 and a molecular weight of 518.70 g/mol. Its IUPAC name is N,N-dimethyl-3-[2-[3-(3-naphthalen-1-yloxypropoxy)prop-1-ynyl]-5,6-dihydrobenzo[b][1]benzazepin-11-yl]propan-1-amine.

Molecular Properties

Compound NameN,N-dimethyl-3-[2-[3-(3-naphthalen-1-yloxypropoxy)prop-1-ynyl]-5,6-dihydrobenzo[b][1]benzazepin-11-yl]propan-1-amine
PubChem CID127046067
Molecular FormulaC35H38N2O2
Molecular Weight518.70 g/mol
Exact Mass518.29
IUPAC NameN,N-dimethyl-3-[2-[3-(3-naphthalen-1-yloxypropoxy)prop-1-ynyl]-5,6-dihydrobenzo[b][1]benzazepin-11-yl]propan-1-amine
SMILESCN(C)CCCN1c2ccccc2CCc2ccc(C#CCOCCCOc3cccc4ccccc34)cc21
InChIInChI=1S/C35H38N2O2/c1-36(2)22-9-23-37-33-16-6-4-13-30(33)20-21-31-19-18-28(27-34(31)37)11-8-24-38-25-10-26-39-35-17-7-14-29-12-3-5-15-32(29)35/h3-7,12-19,27H,9-10,20-26H2,1-2H3
InChIKeyWSWUZLYXIOLXMW-UHFFFAOYSA-N
XLogP6.87
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.70
LogP ≤ 56.87
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'}

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-3-[2-[3-(3-naphthalen-1-yloxypropoxy)prop-1-ynyl]-5,6-dihydrobenzo[b][1]benzazepin-11-yl]propan-1-amine?
The IUPAC name of N,N-dimethyl-3-[2-[3-(3-naphthalen-1-yloxypropoxy)prop-1-ynyl]-5,6-dihydrobenzo[b][1]benzazepin-11-yl]propan-1-amine (CID 127046067) is N,N-dimethyl-3-[2-[3-(3-naphthalen-1-yloxypropoxy)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-(3-naphthalen-1-yloxypropoxy)prop-1-ynyl]-5,6-dihydrobenzo[b][1]benzazepin-11-yl]propan-1-amine?
The canonical SMILES for N,N-dimethyl-3-[2-[3-(3-naphthalen-1-yloxypropoxy)prop-1-ynyl]-5,6-dihydrobenzo[b][1]benzazepin-11-yl]propan-1-amine is CN(C)CCCN1c2ccccc2CCc2ccc(C#CCOCCCOc3cccc4ccccc34)cc21.
What is the InChIKey of N,N-dimethyl-3-[2-[3-(3-naphthalen-1-yloxypropoxy)prop-1-ynyl]-5,6-dihydrobenzo[b][1]benzazepin-11-yl]propan-1-amine?
The InChIKey is WSWUZLYXIOLXMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38N2O2/c1-36(2)22-9-23-37-33-16-6-4-13-30(33)20-21-31-19-18-28(27-34(31)37)11-8-24-38-25-10-26-39-35-17-7-14-29-12-3-5-15-32(29)35/h3-7,12-19,27H,9-10,20-26H2,1-2H3.
What are the key properties of N,N-dimethyl-3-[2-[3-(3-naphthalen-1-yloxypropoxy)prop-1-ynyl]-5,6-dihydrobenzo[b][1]benzazepin-11-yl]propan-1-amine?
N,N-dimethyl-3-[2-[3-(3-naphthalen-1-yloxypropoxy)prop-1-ynyl]-5,6-dihydrobenzo[b][1]benzazepin-11-yl]propan-1-amine has a molecular weight of 518.70 g/mol, XLogP of 6.87, 10 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-(3-naphthalen-1-yloxypropoxy)prop-1-ynyl]-5,6-dihydrobenzo[b][1]benzazepin-11-yl]propan-1-amine is sourced from PubChem (CID 127046067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).