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

C34H36N2O2 — CID 127047091

IUPACN,N-dimethyl-3-[2-[3-(2-naphthalen-1-yloxyethoxy)prop-1-ynyl]-5,6-dihydrobenzo[b][1]benzazepin-11-yl]propan-1-amine
SMILESCN(C)CCCN1c2ccccc2CCc2ccc(C#CCOCCOc3cccc4ccccc34)cc21
InChIInChI=1S/C34H36N2O2/c1-35(2)21-9-22-36-32-15-6-4-12-29(32)19-20-30-18-17-27(26-33(30)36)10-8-23-37-24-25-38-34-16-7-13-28-11-3-5-14-31(28)34/h3-7,11-18,26H,9,19-25H2,1-2H3
InChIKeyDHFNHCUTHIREFU-UHFFFAOYSA-N
MW504.67 g/mol
LogP6.48
Rot. Bonds9

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

N,N-dimethyl-3-[2-[3-(2-naphthalen-1-yloxyethoxy)prop-1-ynyl]-5,6-dihydrobenzo[b][1]benzazepin-11-yl]propan-1-amine (PubChem CID 127047091) 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-1-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-1-yloxyethoxy)prop-1-ynyl]-5,6-dihydrobenzo[b][1]benzazepin-11-yl]propan-1-amine
PubChem CID127047091
Molecular FormulaC34H36N2O2
Molecular Weight504.67 g/mol
Exact Mass504.28
IUPAC NameN,N-dimethyl-3-[2-[3-(2-naphthalen-1-yloxyethoxy)prop-1-ynyl]-5,6-dihydrobenzo[b][1]benzazepin-11-yl]propan-1-amine
SMILESCN(C)CCCN1c2ccccc2CCc2ccc(C#CCOCCOc3cccc4ccccc34)cc21
InChIInChI=1S/C34H36N2O2/c1-35(2)21-9-22-36-32-15-6-4-12-29(32)19-20-30-18-17-27(26-33(30)36)10-8-23-37-24-25-38-34-16-7-13-28-11-3-5-14-31(28)34/h3-7,11-18,26H,9,19-25H2,1-2H3
InChIKeyDHFNHCUTHIREFU-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'}

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-3-[2-[3-(2-naphthalen-1-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-1-yloxyethoxy)prop-1-ynyl]-5,6-dihydrobenzo[b][1]benzazepin-11-yl]propan-1-amine (CID 127047091) is N,N-dimethyl-3-[2-[3-(2-naphthalen-1-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-1-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-1-yloxyethoxy)prop-1-ynyl]-5,6-dihydrobenzo[b][1]benzazepin-11-yl]propan-1-amine is CN(C)CCCN1c2ccccc2CCc2ccc(C#CCOCCOc3cccc4ccccc34)cc21.
What is the InChIKey of N,N-dimethyl-3-[2-[3-(2-naphthalen-1-yloxyethoxy)prop-1-ynyl]-5,6-dihydrobenzo[b][1]benzazepin-11-yl]propan-1-amine?
The InChIKey is DHFNHCUTHIREFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36N2O2/c1-35(2)21-9-22-36-32-15-6-4-12-29(32)19-20-30-18-17-27(26-33(30)36)10-8-23-37-24-25-38-34-16-7-13-28-11-3-5-14-31(28)34/h3-7,11-18,26H,9,19-25H2,1-2H3.
What are the key properties of N,N-dimethyl-3-[2-[3-(2-naphthalen-1-yloxyethoxy)prop-1-ynyl]-5,6-dihydrobenzo[b][1]benzazepin-11-yl]propan-1-amine?
N,N-dimethyl-3-[2-[3-(2-naphthalen-1-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-1-yloxyethoxy)prop-1-ynyl]-5,6-dihydrobenzo[b][1]benzazepin-11-yl]propan-1-amine is sourced from PubChem (CID 127047091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).