3-[[(1Z)-1-(1-aminoethylidene)-7-(2,5-dihydro-1H-pyrrol-3-yl)-2,3,4,5-tetrahydro-2-benzazepin-5-yl]amino]phenol

C22H26N4O — CID 166878475

IUPAC3-[[(1Z)-1-(1-aminoethylidene)-7-(2,5-dihydro-1H-pyrrol-3-yl)-2,3,4,5-tetrahydro-2-benzazepin-5-yl]amino]phenol
SMILESC/C(N)=C1/NCCC(Nc2cccc(O)c2)c2cc(C3=CCNC3)ccc21
InChIInChI=1S/C22H26N4O/c1-14(23)22-19-6-5-15(16-7-9-24-13-16)11-20(19)21(8-10-25-22)26-17-3-2-4-18(27)12-17/h2-7,11-12,21,24-27H,8-10,13,23H2,1H3/b22-14-
InChIKeyAMSKNUMCFUTKTL-HMAPJEAMSA-N
MW362.48 g/mol
LogP3.17
Rot. Bonds3

About 3-[[(1Z)-1-(1-aminoethylidene)-7-(2,5-dihydro-1H-pyrrol-3-yl)-2,3,4,5-tetrahydro-2-benzazepin-5-yl]amino]phenol

3-[[(1Z)-1-(1-aminoethylidene)-7-(2,5-dihydro-1H-pyrrol-3-yl)-2,3,4,5-tetrahydro-2-benzazepin-5-yl]amino]phenol (PubChem CID 166878475) has the molecular formula C22H26N4O and a molecular weight of 362.48 g/mol. Its IUPAC name is 3-[[(1Z)-1-(1-aminoethylidene)-7-(2,5-dihydro-1H-pyrrol-3-yl)-2,3,4,5-tetrahydro-2-benzazepin-5-yl]amino]phenol.

Molecular Properties

Compound Name3-[[(1Z)-1-(1-aminoethylidene)-7-(2,5-dihydro-1H-pyrrol-3-yl)-2,3,4,5-tetrahydro-2-benzazepin-5-yl]amino]phenol
PubChem CID166878475
Molecular FormulaC22H26N4O
Molecular Weight362.48 g/mol
Exact Mass362.21
IUPAC Name3-[[(1Z)-1-(1-aminoethylidene)-7-(2,5-dihydro-1H-pyrrol-3-yl)-2,3,4,5-tetrahydro-2-benzazepin-5-yl]amino]phenol
SMILESC/C(N)=C1/NCCC(Nc2cccc(O)c2)c2cc(C3=CCNC3)ccc21
InChIInChI=1S/C22H26N4O/c1-14(23)22-19-6-5-15(16-7-9-24-13-16)11-20(19)21(8-10-25-22)26-17-3-2-4-18(27)12-17/h2-7,11-12,21,24-27H,8-10,13,23H2,1H3/b22-14-
InChIKeyAMSKNUMCFUTKTL-HMAPJEAMSA-N
XLogP3.17
TPSA82.34 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.48
LogP ≤ 53.17
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Analyze 3-[[(1Z)-1-(1-aminoethylidene)-7-(2,5-dihydro-1H-pyrrol-3-yl)-2,3,4,5-tetrahydro-2-benzazepin-5-yl]amino]phenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[(1Z)-1-(1-aminoethylidene)-7-(2,5-dihydro-1H-pyrrol-3-yl)-2,3,4,5-tetrahydro-2-benzazepin-5-yl]amino]phenol?
The IUPAC name of 3-[[(1Z)-1-(1-aminoethylidene)-7-(2,5-dihydro-1H-pyrrol-3-yl)-2,3,4,5-tetrahydro-2-benzazepin-5-yl]amino]phenol (CID 166878475) is 3-[[(1Z)-1-(1-aminoethylidene)-7-(2,5-dihydro-1H-pyrrol-3-yl)-2,3,4,5-tetrahydro-2-benzazepin-5-yl]amino]phenol.
What is the SMILES notation for 3-[[(1Z)-1-(1-aminoethylidene)-7-(2,5-dihydro-1H-pyrrol-3-yl)-2,3,4,5-tetrahydro-2-benzazepin-5-yl]amino]phenol?
The canonical SMILES for 3-[[(1Z)-1-(1-aminoethylidene)-7-(2,5-dihydro-1H-pyrrol-3-yl)-2,3,4,5-tetrahydro-2-benzazepin-5-yl]amino]phenol is C/C(N)=C1/NCCC(Nc2cccc(O)c2)c2cc(C3=CCNC3)ccc21.
What is the InChIKey of 3-[[(1Z)-1-(1-aminoethylidene)-7-(2,5-dihydro-1H-pyrrol-3-yl)-2,3,4,5-tetrahydro-2-benzazepin-5-yl]amino]phenol?
The InChIKey is AMSKNUMCFUTKTL-HMAPJEAMSA-N. The full InChI is InChI=1S/C22H26N4O/c1-14(23)22-19-6-5-15(16-7-9-24-13-16)11-20(19)21(8-10-25-22)26-17-3-2-4-18(27)12-17/h2-7,11-12,21,24-27H,8-10,13,23H2,1H3/b22-14-.
What are the key properties of 3-[[(1Z)-1-(1-aminoethylidene)-7-(2,5-dihydro-1H-pyrrol-3-yl)-2,3,4,5-tetrahydro-2-benzazepin-5-yl]amino]phenol?
3-[[(1Z)-1-(1-aminoethylidene)-7-(2,5-dihydro-1H-pyrrol-3-yl)-2,3,4,5-tetrahydro-2-benzazepin-5-yl]amino]phenol has a molecular weight of 362.48 g/mol, XLogP of 3.17, 3 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1Z)-1-(1-aminoethylidene)-7-(2,5-dihydro-1H-pyrrol-3-yl)-2,3,4,5-tetrahydro-2-benzazepin-5-yl]amino]phenol is sourced from PubChem (CID 166878475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).