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

C34H40N2O2 — CID 127047781

IUPACN,N-dimethyl-3-[2-[3-(2-naphthalen-1-yloxyethoxy)propyl]-5,6-dihydrobenzo[b][1]benzazepin-11-yl]propan-1-amine
SMILESCN(C)CCCN1c2ccccc2CCc2ccc(CCCOCCOc3cccc4ccccc34)cc21
InChIInChI=1S/C34H40N2O2/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,8-10,19-25H2,1-2H3
InChIKeyQASWBJXKHDJLQH-UHFFFAOYSA-N
MW508.71 g/mol
LogP7.06
Rot. Bonds12

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

N,N-dimethyl-3-[2-[3-(2-naphthalen-1-yloxyethoxy)propyl]-5,6-dihydrobenzo[b][1]benzazepin-11-yl]propan-1-amine (PubChem CID 127047781) has the molecular formula C34H40N2O2 and a molecular weight of 508.71 g/mol. Its IUPAC name is N,N-dimethyl-3-[2-[3-(2-naphthalen-1-yloxyethoxy)propyl]-5,6-dihydrobenzo[b][1]benzazepin-11-yl]propan-1-amine.

Molecular Properties

Compound NameN,N-dimethyl-3-[2-[3-(2-naphthalen-1-yloxyethoxy)propyl]-5,6-dihydrobenzo[b][1]benzazepin-11-yl]propan-1-amine
PubChem CID127047781
Molecular FormulaC34H40N2O2
Molecular Weight508.71 g/mol
Exact Mass508.31
IUPAC NameN,N-dimethyl-3-[2-[3-(2-naphthalen-1-yloxyethoxy)propyl]-5,6-dihydrobenzo[b][1]benzazepin-11-yl]propan-1-amine
SMILESCN(C)CCCN1c2ccccc2CCc2ccc(CCCOCCOc3cccc4ccccc34)cc21
InChIInChI=1S/C34H40N2O2/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,8-10,19-25H2,1-2H3
InChIKeyQASWBJXKHDJLQH-UHFFFAOYSA-N
XLogP7.06
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.71
LogP ≤ 57.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(10,11-Dihydro-dibenzo[b,f]azepin-5-yl)-2-(naphthalen-1-yloxy)-ethanone
CID 1112978
Piperazine, 1-(3-(1-naphthalenyloxy)propyl)-4-phenyl-
CID 3069151
1,2-Di[8-(4-methylhexahydro-1-pyrazinyl)-2-naphthyloxy]ethane
CID 44279889
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
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
N,N-dimethyl-3-[2-[3-(3-naphthalen-1-yloxypropoxy)propyl]-5,6-dihydrobenzo[b][1]benzazepin-11-yl]propan-1-amine
CID 127046826
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
N,N-dimethyl-3-[2-[3-(naphthalen-1-ylmethoxy)propyl]-5,6-dihydrobenzo[b][1]benzazepin-11-yl]propan-1-amine
CID 127047516
1-(3-Methylphenyl)-4-[2-[4-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)phenyl]ethyl]piperazine;dihydrochloride
CID 145968736
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
1-[[4-(2-Naphthalen-1-yloxyethyl)phenyl]methyl]-4-phenylpiperazine;dihydrochloride
CID 155566491
1-(2-Methylphenyl)-4-[2-[4-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)phenyl]ethyl]piperazine;dihydrochloride
CID 145968074

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-3-[2-[3-(2-naphthalen-1-yloxyethoxy)propyl]-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)propyl]-5,6-dihydrobenzo[b][1]benzazepin-11-yl]propan-1-amine (CID 127047781) is N,N-dimethyl-3-[2-[3-(2-naphthalen-1-yloxyethoxy)propyl]-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)propyl]-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)propyl]-5,6-dihydrobenzo[b][1]benzazepin-11-yl]propan-1-amine is CN(C)CCCN1c2ccccc2CCc2ccc(CCCOCCOc3cccc4ccccc34)cc21.
What is the InChIKey of N,N-dimethyl-3-[2-[3-(2-naphthalen-1-yloxyethoxy)propyl]-5,6-dihydrobenzo[b][1]benzazepin-11-yl]propan-1-amine?
The InChIKey is QASWBJXKHDJLQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40N2O2/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,8-10,19-25H2,1-2H3.
What are the key properties of N,N-dimethyl-3-[2-[3-(2-naphthalen-1-yloxyethoxy)propyl]-5,6-dihydrobenzo[b][1]benzazepin-11-yl]propan-1-amine?
N,N-dimethyl-3-[2-[3-(2-naphthalen-1-yloxyethoxy)propyl]-5,6-dihydrobenzo[b][1]benzazepin-11-yl]propan-1-amine has a molecular weight of 508.71 g/mol, XLogP of 7.06, 12 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)propyl]-5,6-dihydrobenzo[b][1]benzazepin-11-yl]propan-1-amine is sourced from PubChem (CID 127047781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).