2-carboxyphenolate;3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N-dimethylpropan-1-amine

C26H29N2O3- — CID 86624981

IUPAC2-carboxyphenolate;3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N-dimethylpropan-1-amine
SMILESCN(C)CCCN1c2ccccc2CCc2ccccc21.O=C(O)c1ccccc1[O-]
InChIInChI=1S/C19H24N2.C7H6O3/c1-20(2)14-7-15-21-18-10-5-3-8-16(18)12-13-17-9-4-6-11-19(17)21;8-6-4-2-1-3-5(6)7(9)10/h3-6,8-11H,7,12-15H2,1-2H3;1-4,8H,(H,9,10)/p-1
InChIKeyWLOOYBVEHNCSHB-UHFFFAOYSA-M
MW417.53 g/mol
LogP4.33
Rot. Bonds5

About 2-carboxyphenolate;3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N-dimethylpropan-1-amine

2-carboxyphenolate;3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N-dimethylpropan-1-amine (PubChem CID 86624981) has the molecular formula C26H29N2O3- and a molecular weight of 417.53 g/mol. Its IUPAC name is 2-carboxyphenolate;3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N-dimethylpropan-1-amine.

Molecular Properties

Compound Name2-carboxyphenolate;3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N-dimethylpropan-1-amine
PubChem CID86624981
Molecular FormulaC26H29N2O3-
Molecular Weight417.53 g/mol
Exact Mass417.22
IUPAC Name2-carboxyphenolate;3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N-dimethylpropan-1-amine
SMILESCN(C)CCCN1c2ccccc2CCc2ccccc21.O=C(O)c1ccccc1[O-]
InChIInChI=1S/C19H24N2.C7H6O3/c1-20(2)14-7-15-21-18-10-5-3-8-16(18)12-13-17-9-4-6-11-19(17)21;8-6-4-2-1-3-5(6)7(9)10/h3-6,8-11H,7,12-15H2,1-2H3;1-4,8H,(H,9,10)/p-1
InChIKeyWLOOYBVEHNCSHB-UHFFFAOYSA-M
XLogP4.33
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.53
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-carboxyphenolate;3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N-dimethylpropan-1-amine?
The IUPAC name of 2-carboxyphenolate;3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N-dimethylpropan-1-amine (CID 86624981) is 2-carboxyphenolate;3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N-dimethylpropan-1-amine.
What is the SMILES notation for 2-carboxyphenolate;3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N-dimethylpropan-1-amine?
The canonical SMILES for 2-carboxyphenolate;3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N-dimethylpropan-1-amine is CN(C)CCCN1c2ccccc2CCc2ccccc21.O=C(O)c1ccccc1[O-].
What is the InChIKey of 2-carboxyphenolate;3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N-dimethylpropan-1-amine?
The InChIKey is WLOOYBVEHNCSHB-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H24N2.C7H6O3/c1-20(2)14-7-15-21-18-10-5-3-8-16(18)12-13-17-9-4-6-11-19(17)21;8-6-4-2-1-3-5(6)7(9)10/h3-6,8-11H,7,12-15H2,1-2H3;1-4,8H,(H,9,10)/p-1.
What are the key properties of 2-carboxyphenolate;3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N-dimethylpropan-1-amine?
2-carboxyphenolate;3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N-dimethylpropan-1-amine has a molecular weight of 417.53 g/mol, XLogP of 4.33, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carboxyphenolate;3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N-dimethylpropan-1-amine is sourced from PubChem (CID 86624981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).