2-[2-[[(1Z)-1-(1-aminoethylidene)-7-(1-methylpyrazol-4-yl)-2,3,4,5-tetrahydro-2-benzazepin-5-yl]amino]phenoxy]ethanol

C24H29N5O2 — CID 166877833

IUPAC2-[2-[[(1Z)-1-(1-aminoethylidene)-7-(1-methylpyrazol-4-yl)-2,3,4,5-tetrahydro-2-benzazepin-5-yl]amino]phenoxy]ethanol
SMILESC/C(N)=C1/NCCC(Nc2ccccc2OCCO)c2cc(-c3cnn(C)c3)ccc21
InChIInChI=1S/C24H29N5O2/c1-16(25)24-19-8-7-17(18-14-27-29(2)15-18)13-20(19)21(9-10-26-24)28-22-5-3-4-6-23(22)31-12-11-30/h3-8,13-15,21,26,28,30H,9-12,25H2,1-2H3/b24-16-
InChIKeyDWRCIRHZKBTMHA-JLPGSUDCSA-N
MW419.53 g/mol
LogP3.25
Rot. Bonds6

About 2-[2-[[(1Z)-1-(1-aminoethylidene)-7-(1-methylpyrazol-4-yl)-2,3,4,5-tetrahydro-2-benzazepin-5-yl]amino]phenoxy]ethanol

2-[2-[[(1Z)-1-(1-aminoethylidene)-7-(1-methylpyrazol-4-yl)-2,3,4,5-tetrahydro-2-benzazepin-5-yl]amino]phenoxy]ethanol (PubChem CID 166877833) has the molecular formula C24H29N5O2 and a molecular weight of 419.53 g/mol. Its IUPAC name is 2-[2-[[(1Z)-1-(1-aminoethylidene)-7-(1-methylpyrazol-4-yl)-2,3,4,5-tetrahydro-2-benzazepin-5-yl]amino]phenoxy]ethanol.

Molecular Properties

Compound Name2-[2-[[(1Z)-1-(1-aminoethylidene)-7-(1-methylpyrazol-4-yl)-2,3,4,5-tetrahydro-2-benzazepin-5-yl]amino]phenoxy]ethanol
PubChem CID166877833
Molecular FormulaC24H29N5O2
Molecular Weight419.53 g/mol
Exact Mass419.23
IUPAC Name2-[2-[[(1Z)-1-(1-aminoethylidene)-7-(1-methylpyrazol-4-yl)-2,3,4,5-tetrahydro-2-benzazepin-5-yl]amino]phenoxy]ethanol
SMILESC/C(N)=C1/NCCC(Nc2ccccc2OCCO)c2cc(-c3cnn(C)c3)ccc21
InChIInChI=1S/C24H29N5O2/c1-16(25)24-19-8-7-17(18-14-27-29(2)15-18)13-20(19)21(9-10-26-24)28-22-5-3-4-6-23(22)31-12-11-30/h3-8,13-15,21,26,28,30H,9-12,25H2,1-2H3/b24-16-
InChIKeyDWRCIRHZKBTMHA-JLPGSUDCSA-N
XLogP3.25
TPSA97.36 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 53.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(1Z)-1-(1-aminoethylidene)-7-(1-methylpyrazol-4-yl)-2,3,4,5-tetrahydro-2-benzazepin-5-yl]amino]phenoxy]ethanol?
The IUPAC name of 2-[2-[[(1Z)-1-(1-aminoethylidene)-7-(1-methylpyrazol-4-yl)-2,3,4,5-tetrahydro-2-benzazepin-5-yl]amino]phenoxy]ethanol (CID 166877833) is 2-[2-[[(1Z)-1-(1-aminoethylidene)-7-(1-methylpyrazol-4-yl)-2,3,4,5-tetrahydro-2-benzazepin-5-yl]amino]phenoxy]ethanol.
What is the SMILES notation for 2-[2-[[(1Z)-1-(1-aminoethylidene)-7-(1-methylpyrazol-4-yl)-2,3,4,5-tetrahydro-2-benzazepin-5-yl]amino]phenoxy]ethanol?
The canonical SMILES for 2-[2-[[(1Z)-1-(1-aminoethylidene)-7-(1-methylpyrazol-4-yl)-2,3,4,5-tetrahydro-2-benzazepin-5-yl]amino]phenoxy]ethanol is C/C(N)=C1/NCCC(Nc2ccccc2OCCO)c2cc(-c3cnn(C)c3)ccc21.
What is the InChIKey of 2-[2-[[(1Z)-1-(1-aminoethylidene)-7-(1-methylpyrazol-4-yl)-2,3,4,5-tetrahydro-2-benzazepin-5-yl]amino]phenoxy]ethanol?
The InChIKey is DWRCIRHZKBTMHA-JLPGSUDCSA-N. The full InChI is InChI=1S/C24H29N5O2/c1-16(25)24-19-8-7-17(18-14-27-29(2)15-18)13-20(19)21(9-10-26-24)28-22-5-3-4-6-23(22)31-12-11-30/h3-8,13-15,21,26,28,30H,9-12,25H2,1-2H3/b24-16-.
What are the key properties of 2-[2-[[(1Z)-1-(1-aminoethylidene)-7-(1-methylpyrazol-4-yl)-2,3,4,5-tetrahydro-2-benzazepin-5-yl]amino]phenoxy]ethanol?
2-[2-[[(1Z)-1-(1-aminoethylidene)-7-(1-methylpyrazol-4-yl)-2,3,4,5-tetrahydro-2-benzazepin-5-yl]amino]phenoxy]ethanol has a molecular weight of 419.53 g/mol, XLogP of 3.25, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[(1Z)-1-(1-aminoethylidene)-7-(1-methylpyrazol-4-yl)-2,3,4,5-tetrahydro-2-benzazepin-5-yl]amino]phenoxy]ethanol is sourced from PubChem (CID 166877833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).