N-[(Z)-(4-chloro-7-hydroxy-2,3-dihydroinden-1-ylidene)amino]-3-(4-methylpiperazin-1-yl)benzamide

C21H23ClN4O2 — CID 137060477

IUPACN-[(Z)-(4-chloro-7-hydroxy-2,3-dihydroinden-1-ylidene)amino]-3-(4-methylpiperazin-1-yl)benzamide
SMILESCN1CCN(c2cccc(C(=O)N/N=C3/CCc4c(Cl)ccc(O)c43)c2)CC1
InChIInChI=1S/C21H23ClN4O2/c1-25-9-11-26(12-10-25)15-4-2-3-14(13-15)21(28)24-23-18-7-5-16-17(22)6-8-19(27)20(16)18/h2-4,6,8,13,27H,5,7,9-12H2,1H3,(H,24,28)/b23-18-
InChIKeyRMMGRZJGRPGBTP-NKFKGCMQSA-N
MW398.89 g/mol
LogP2.88
Rot. Bonds3

About N-[(Z)-(4-chloro-7-hydroxy-2,3-dihydroinden-1-ylidene)amino]-3-(4-methylpiperazin-1-yl)benzamide

N-[(Z)-(4-chloro-7-hydroxy-2,3-dihydroinden-1-ylidene)amino]-3-(4-methylpiperazin-1-yl)benzamide (PubChem CID 137060477) has the molecular formula C21H23ClN4O2 and a molecular weight of 398.89 g/mol. Its IUPAC name is N-[(Z)-(4-chloro-7-hydroxy-2,3-dihydroinden-1-ylidene)amino]-3-(4-methylpiperazin-1-yl)benzamide.

Molecular Properties

Compound NameN-[(Z)-(4-chloro-7-hydroxy-2,3-dihydroinden-1-ylidene)amino]-3-(4-methylpiperazin-1-yl)benzamide
PubChem CID137060477
Molecular FormulaC21H23ClN4O2
Molecular Weight398.89 g/mol
Exact Mass398.15
IUPAC NameN-[(Z)-(4-chloro-7-hydroxy-2,3-dihydroinden-1-ylidene)amino]-3-(4-methylpiperazin-1-yl)benzamide
SMILESCN1CCN(c2cccc(C(=O)N/N=C3/CCc4c(Cl)ccc(O)c43)c2)CC1
InChIInChI=1S/C21H23ClN4O2/c1-25-9-11-26(12-10-25)15-4-2-3-14(13-15)21(28)24-23-18-7-5-16-17(22)6-8-19(27)20(16)18/h2-4,6,8,13,27H,5,7,9-12H2,1H3,(H,24,28)/b23-18-
InChIKeyRMMGRZJGRPGBTP-NKFKGCMQSA-N
XLogP2.88
TPSA68.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.89
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[(Z)-(4-chloro-7-hydroxy-2,3-dihydroinden-1-ylidene)amino]-3-(4-methylpiperazin-1-yl)benzamide?
The IUPAC name of N-[(Z)-(4-chloro-7-hydroxy-2,3-dihydroinden-1-ylidene)amino]-3-(4-methylpiperazin-1-yl)benzamide (CID 137060477) is N-[(Z)-(4-chloro-7-hydroxy-2,3-dihydroinden-1-ylidene)amino]-3-(4-methylpiperazin-1-yl)benzamide.
What is the SMILES notation for N-[(Z)-(4-chloro-7-hydroxy-2,3-dihydroinden-1-ylidene)amino]-3-(4-methylpiperazin-1-yl)benzamide?
The canonical SMILES for N-[(Z)-(4-chloro-7-hydroxy-2,3-dihydroinden-1-ylidene)amino]-3-(4-methylpiperazin-1-yl)benzamide is CN1CCN(c2cccc(C(=O)N/N=C3/CCc4c(Cl)ccc(O)c43)c2)CC1.
What is the InChIKey of N-[(Z)-(4-chloro-7-hydroxy-2,3-dihydroinden-1-ylidene)amino]-3-(4-methylpiperazin-1-yl)benzamide?
The InChIKey is RMMGRZJGRPGBTP-NKFKGCMQSA-N. The full InChI is InChI=1S/C21H23ClN4O2/c1-25-9-11-26(12-10-25)15-4-2-3-14(13-15)21(28)24-23-18-7-5-16-17(22)6-8-19(27)20(16)18/h2-4,6,8,13,27H,5,7,9-12H2,1H3,(H,24,28)/b23-18-.
What are the key properties of N-[(Z)-(4-chloro-7-hydroxy-2,3-dihydroinden-1-ylidene)amino]-3-(4-methylpiperazin-1-yl)benzamide?
N-[(Z)-(4-chloro-7-hydroxy-2,3-dihydroinden-1-ylidene)amino]-3-(4-methylpiperazin-1-yl)benzamide has a molecular weight of 398.89 g/mol, XLogP of 2.88, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(4-chloro-7-hydroxy-2,3-dihydroinden-1-ylidene)amino]-3-(4-methylpiperazin-1-yl)benzamide is sourced from PubChem (CID 137060477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).