N-[(E)-(4-chloro-7-hydroxy-2,3-dihydroinden-1-ylidene)amino]-3-piperidin-1-ylbenzamide

C21H22ClN3O2 — CID 137060468

IUPACN-[(E)-(4-chloro-7-hydroxy-2,3-dihydroinden-1-ylidene)amino]-3-piperidin-1-ylbenzamide
SMILESO=C(N/N=C1\CCc2c(Cl)ccc(O)c21)c1cccc(N2CCCCC2)c1
InChIInChI=1S/C21H22ClN3O2/c22-17-8-10-19(26)20-16(17)7-9-18(20)23-24-21(27)14-5-4-6-15(13-14)25-11-2-1-3-12-25/h4-6,8,10,13,26H,1-3,7,9,11-12H2,(H,24,27)/b23-18+
InChIKeyDEKNBXPVJVGMKA-PTGBLXJZSA-N
MW383.88 g/mol
LogP4.12
Rot. Bonds3

About N-[(E)-(4-chloro-7-hydroxy-2,3-dihydroinden-1-ylidene)amino]-3-piperidin-1-ylbenzamide

N-[(E)-(4-chloro-7-hydroxy-2,3-dihydroinden-1-ylidene)amino]-3-piperidin-1-ylbenzamide (PubChem CID 137060468) has the molecular formula C21H22ClN3O2 and a molecular weight of 383.88 g/mol. Its IUPAC name is N-[(E)-(4-chloro-7-hydroxy-2,3-dihydroinden-1-ylidene)amino]-3-piperidin-1-ylbenzamide.

Molecular Properties

Compound NameN-[(E)-(4-chloro-7-hydroxy-2,3-dihydroinden-1-ylidene)amino]-3-piperidin-1-ylbenzamide
PubChem CID137060468
Molecular FormulaC21H22ClN3O2
Molecular Weight383.88 g/mol
Exact Mass383.14
IUPAC NameN-[(E)-(4-chloro-7-hydroxy-2,3-dihydroinden-1-ylidene)amino]-3-piperidin-1-ylbenzamide
SMILESO=C(N/N=C1\CCc2c(Cl)ccc(O)c21)c1cccc(N2CCCCC2)c1
InChIInChI=1S/C21H22ClN3O2/c22-17-8-10-19(26)20-16(17)7-9-18(20)23-24-21(27)14-5-4-6-15(13-14)25-11-2-1-3-12-25/h4-6,8,10,13,26H,1-3,7,9,11-12H2,(H,24,27)/b23-18+
InChIKeyDEKNBXPVJVGMKA-PTGBLXJZSA-N
XLogP4.12
TPSA64.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.88
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-(4-chloro-7-hydroxy-2,3-dihydroinden-1-ylidene)amino]-3-piperidin-1-ylbenzamide?
The IUPAC name of N-[(E)-(4-chloro-7-hydroxy-2,3-dihydroinden-1-ylidene)amino]-3-piperidin-1-ylbenzamide (CID 137060468) is N-[(E)-(4-chloro-7-hydroxy-2,3-dihydroinden-1-ylidene)amino]-3-piperidin-1-ylbenzamide.
What is the SMILES notation for N-[(E)-(4-chloro-7-hydroxy-2,3-dihydroinden-1-ylidene)amino]-3-piperidin-1-ylbenzamide?
The canonical SMILES for N-[(E)-(4-chloro-7-hydroxy-2,3-dihydroinden-1-ylidene)amino]-3-piperidin-1-ylbenzamide is O=C(N/N=C1\CCc2c(Cl)ccc(O)c21)c1cccc(N2CCCCC2)c1.
What is the InChIKey of N-[(E)-(4-chloro-7-hydroxy-2,3-dihydroinden-1-ylidene)amino]-3-piperidin-1-ylbenzamide?
The InChIKey is DEKNBXPVJVGMKA-PTGBLXJZSA-N. The full InChI is InChI=1S/C21H22ClN3O2/c22-17-8-10-19(26)20-16(17)7-9-18(20)23-24-21(27)14-5-4-6-15(13-14)25-11-2-1-3-12-25/h4-6,8,10,13,26H,1-3,7,9,11-12H2,(H,24,27)/b23-18+.
What are the key properties of N-[(E)-(4-chloro-7-hydroxy-2,3-dihydroinden-1-ylidene)amino]-3-piperidin-1-ylbenzamide?
N-[(E)-(4-chloro-7-hydroxy-2,3-dihydroinden-1-ylidene)amino]-3-piperidin-1-ylbenzamide has a molecular weight of 383.88 g/mol, XLogP of 4.12, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(4-chloro-7-hydroxy-2,3-dihydroinden-1-ylidene)amino]-3-piperidin-1-ylbenzamide is sourced from PubChem (CID 137060468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).