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

C35H42N2O2 — CID 127046826

IUPACN,N-dimethyl-3-[2-[3-(3-naphthalen-1-yloxypropoxy)propyl]-5,6-dihydrobenzo[b][1]benzazepin-11-yl]propan-1-amine
SMILESCN(C)CCCN1c2ccccc2CCc2ccc(CCCOCCCOc3cccc4ccccc34)cc21
InChIInChI=1S/C35H42N2O2/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,8-11,20-26H2,1-2H3
InChIKeyBZCAXLYMOUOVJD-UHFFFAOYSA-N
MW522.73 g/mol
LogP7.45
Rot. Bonds13

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

N,N-dimethyl-3-[2-[3-(3-naphthalen-1-yloxypropoxy)propyl]-5,6-dihydrobenzo[b][1]benzazepin-11-yl]propan-1-amine (PubChem CID 127046826) has the molecular formula C35H42N2O2 and a molecular weight of 522.73 g/mol. Its IUPAC name is N,N-dimethyl-3-[2-[3-(3-naphthalen-1-yloxypropoxy)propyl]-5,6-dihydrobenzo[b][1]benzazepin-11-yl]propan-1-amine.

Molecular Properties

Compound NameN,N-dimethyl-3-[2-[3-(3-naphthalen-1-yloxypropoxy)propyl]-5,6-dihydrobenzo[b][1]benzazepin-11-yl]propan-1-amine
PubChem CID127046826
Molecular FormulaC35H42N2O2
Molecular Weight522.73 g/mol
Exact Mass522.32
IUPAC NameN,N-dimethyl-3-[2-[3-(3-naphthalen-1-yloxypropoxy)propyl]-5,6-dihydrobenzo[b][1]benzazepin-11-yl]propan-1-amine
SMILESCN(C)CCCN1c2ccccc2CCc2ccc(CCCOCCCOc3cccc4ccccc34)cc21
InChIInChI=1S/C35H42N2O2/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,8-11,20-26H2,1-2H3
InChIKeyBZCAXLYMOUOVJD-UHFFFAOYSA-N
XLogP7.45
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.73
LogP ≤ 57.45
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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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-3-[2-[3-(3-naphthalen-1-yloxypropoxy)propyl]-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)propyl]-5,6-dihydrobenzo[b][1]benzazepin-11-yl]propan-1-amine (CID 127046826) is N,N-dimethyl-3-[2-[3-(3-naphthalen-1-yloxypropoxy)propyl]-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)propyl]-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)propyl]-5,6-dihydrobenzo[b][1]benzazepin-11-yl]propan-1-amine is CN(C)CCCN1c2ccccc2CCc2ccc(CCCOCCCOc3cccc4ccccc34)cc21.
What is the InChIKey of N,N-dimethyl-3-[2-[3-(3-naphthalen-1-yloxypropoxy)propyl]-5,6-dihydrobenzo[b][1]benzazepin-11-yl]propan-1-amine?
The InChIKey is BZCAXLYMOUOVJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42N2O2/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,8-11,20-26H2,1-2H3.
What are the key properties of N,N-dimethyl-3-[2-[3-(3-naphthalen-1-yloxypropoxy)propyl]-5,6-dihydrobenzo[b][1]benzazepin-11-yl]propan-1-amine?
N,N-dimethyl-3-[2-[3-(3-naphthalen-1-yloxypropoxy)propyl]-5,6-dihydrobenzo[b][1]benzazepin-11-yl]propan-1-amine has a molecular weight of 522.73 g/mol, XLogP of 7.45, 13 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)propyl]-5,6-dihydrobenzo[b][1]benzazepin-11-yl]propan-1-amine is sourced from PubChem (CID 127046826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).