1-[3-(2-amino-6H-benzo[c][1]benzoxepin-11-ylidene)propyl]-4-(4-chlorophenyl)piperidin-4-ol

C28H29ClN2O2 — CID 66758938

IUPAC1-[3-(2-amino-6H-benzo[c][1]benzoxepin-11-ylidene)propyl]-4-(4-chlorophenyl)piperidin-4-ol
SMILESNc1ccc2c(c1)C(=CCCN1CCC(O)(c3ccc(Cl)cc3)CC1)c1ccccc1CO2
InChIInChI=1S/C28H29ClN2O2/c29-22-9-7-21(8-10-22)28(32)13-16-31(17-14-28)15-3-6-25-24-5-2-1-4-20(24)19-33-27-12-11-23(30)18-26(25)27/h1-2,4-12,18,32H,3,13-17,19,30H2
InChIKeyQMUDIZMHPOBOBS-UHFFFAOYSA-N
MW461.01 g/mol
LogP5.62
Rot. Bonds4

About 1-[3-(2-amino-6H-benzo[c][1]benzoxepin-11-ylidene)propyl]-4-(4-chlorophenyl)piperidin-4-ol

1-[3-(2-amino-6H-benzo[c][1]benzoxepin-11-ylidene)propyl]-4-(4-chlorophenyl)piperidin-4-ol (PubChem CID 66758938) has the molecular formula C28H29ClN2O2 and a molecular weight of 461.01 g/mol. Its IUPAC name is 1-[3-(2-amino-6H-benzo[c][1]benzoxepin-11-ylidene)propyl]-4-(4-chlorophenyl)piperidin-4-ol.

Molecular Properties

Compound Name1-[3-(2-amino-6H-benzo[c][1]benzoxepin-11-ylidene)propyl]-4-(4-chlorophenyl)piperidin-4-ol
PubChem CID66758938
Molecular FormulaC28H29ClN2O2
Molecular Weight461.01 g/mol
Exact Mass460.19
IUPAC Name1-[3-(2-amino-6H-benzo[c][1]benzoxepin-11-ylidene)propyl]-4-(4-chlorophenyl)piperidin-4-ol
SMILESNc1ccc2c(c1)C(=CCCN1CCC(O)(c3ccc(Cl)cc3)CC1)c1ccccc1CO2
InChIInChI=1S/C28H29ClN2O2/c29-22-9-7-21(8-10-22)28(32)13-16-31(17-14-28)15-3-6-25-24-5-2-1-4-20(24)19-33-27-12-11-23(30)18-26(25)27/h1-2,4-12,18,32H,3,13-17,19,30H2
InChIKeyQMUDIZMHPOBOBS-UHFFFAOYSA-N
XLogP5.62
TPSA58.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.01
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(6H-benzo[c][1]benzoxepin-11-ylidene)propyl]-4-(4-chlorophenyl)piperidin-4-ol
CID 66758140
ethyl (11E)-11-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6H-benzo[c][1]benzoxepine-2-carboxylate
CID 56848200
1-[(3E)-3-(5H-[1]benzoxepino[4,3-c]pyridin-11-ylidene)propyl]-4-(4-chlorophenyl)piperidin-4-ol
CID 88587488
ethyl (11E)-11-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-5H-[1]benzoxepino[3,4-b]pyridine-9-carboxylate
CID 71167761
1-[(3Z)-3-(7-bromo-4H-thieno[2,3-c][1]benzoxepin-10-ylidene)propyl]-4-(4-chlorophenyl)piperidin-4-ol
CID 10128666
2-[11-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]propylidene]-6-oxobenzo[c][1]benzazepin-5-yl]acetic acid
CID 66758931
2-[(11E)-11-(3-pyrrolidin-1-ylpropylidene)-6H-benzo[c][1]benzoxepin-2-yl]acetic acid
CID 19897091
4-(4-bromophenyl)-1-[(3E)-3-(9-methoxy-5H-[1]benzoxepino[3,4-b]pyridin-11-ylidene)propyl]piperidin-4-ol
CID 10152593
1-[3-(3-chlorobenzo[d][1,3]benzodioxocin-5-ylidene)propyl]-4-methylpiperazine
CID 70101507
3-[(11E)-11-[3-[4-amino-4-(4-chlorophenyl)piperidin-1-yl]propylidene]-5H-[1]benzoxepino[3,4-b]pyridin-9-yl]prop-2-yn-1-ol
CID 70668731
4-(4-chlorophenyl)-1-[(3Z)-3-(8-ethenyl-6H-[1]benzoxepino[2,3-b]pyridin-5-ylidene)propyl]piperidin-4-ol
CID 18675694
ethyl 4-(4-chlorophenyl)-1-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]piperidine-4-carboxylate
CID 50852557

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-amino-6H-benzo[c][1]benzoxepin-11-ylidene)propyl]-4-(4-chlorophenyl)piperidin-4-ol?
The IUPAC name of 1-[3-(2-amino-6H-benzo[c][1]benzoxepin-11-ylidene)propyl]-4-(4-chlorophenyl)piperidin-4-ol (CID 66758938) is 1-[3-(2-amino-6H-benzo[c][1]benzoxepin-11-ylidene)propyl]-4-(4-chlorophenyl)piperidin-4-ol.
What is the SMILES notation for 1-[3-(2-amino-6H-benzo[c][1]benzoxepin-11-ylidene)propyl]-4-(4-chlorophenyl)piperidin-4-ol?
The canonical SMILES for 1-[3-(2-amino-6H-benzo[c][1]benzoxepin-11-ylidene)propyl]-4-(4-chlorophenyl)piperidin-4-ol is Nc1ccc2c(c1)C(=CCCN1CCC(O)(c3ccc(Cl)cc3)CC1)c1ccccc1CO2.
What is the InChIKey of 1-[3-(2-amino-6H-benzo[c][1]benzoxepin-11-ylidene)propyl]-4-(4-chlorophenyl)piperidin-4-ol?
The InChIKey is QMUDIZMHPOBOBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClN2O2/c29-22-9-7-21(8-10-22)28(32)13-16-31(17-14-28)15-3-6-25-24-5-2-1-4-20(24)19-33-27-12-11-23(30)18-26(25)27/h1-2,4-12,18,32H,3,13-17,19,30H2.
What are the key properties of 1-[3-(2-amino-6H-benzo[c][1]benzoxepin-11-ylidene)propyl]-4-(4-chlorophenyl)piperidin-4-ol?
1-[3-(2-amino-6H-benzo[c][1]benzoxepin-11-ylidene)propyl]-4-(4-chlorophenyl)piperidin-4-ol has a molecular weight of 461.01 g/mol, XLogP of 5.62, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-amino-6H-benzo[c][1]benzoxepin-11-ylidene)propyl]-4-(4-chlorophenyl)piperidin-4-ol is sourced from PubChem (CID 66758938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).