N-[(E)-(4-chloro-7-hydroxy-6-methyl-2,3-dihydroinden-1-ylidene)amino]-3-(4-methylpiperazin-1-yl)benzamide

C22H25ClN4O2 — CID 137060472

IUPACN-[(E)-(4-chloro-7-hydroxy-6-methyl-2,3-dihydroinden-1-ylidene)amino]-3-(4-methylpiperazin-1-yl)benzamide
SMILESCc1cc(Cl)c2c(c1O)/C(=N/NC(=O)c1cccc(N3CCN(C)CC3)c1)CC2
InChIInChI=1S/C22H25ClN4O2/c1-14-12-18(23)17-6-7-19(20(17)21(14)28)24-25-22(29)15-4-3-5-16(13-15)27-10-8-26(2)9-11-27/h3-5,12-13,28H,6-11H2,1-2H3,(H,25,29)/b24-19+
InChIKeyRUXGJPRSFYOBJG-LYBHJNIJSA-N
MW412.92 g/mol
LogP3.19
Rot. Bonds3

About N-[(E)-(4-chloro-7-hydroxy-6-methyl-2,3-dihydroinden-1-ylidene)amino]-3-(4-methylpiperazin-1-yl)benzamide

N-[(E)-(4-chloro-7-hydroxy-6-methyl-2,3-dihydroinden-1-ylidene)amino]-3-(4-methylpiperazin-1-yl)benzamide (PubChem CID 137060472) has the molecular formula C22H25ClN4O2 and a molecular weight of 412.92 g/mol. Its IUPAC name is N-[(E)-(4-chloro-7-hydroxy-6-methyl-2,3-dihydroinden-1-ylidene)amino]-3-(4-methylpiperazin-1-yl)benzamide.

Molecular Properties

Compound NameN-[(E)-(4-chloro-7-hydroxy-6-methyl-2,3-dihydroinden-1-ylidene)amino]-3-(4-methylpiperazin-1-yl)benzamide
PubChem CID137060472
Molecular FormulaC22H25ClN4O2
Molecular Weight412.92 g/mol
Exact Mass412.17
IUPAC NameN-[(E)-(4-chloro-7-hydroxy-6-methyl-2,3-dihydroinden-1-ylidene)amino]-3-(4-methylpiperazin-1-yl)benzamide
SMILESCc1cc(Cl)c2c(c1O)/C(=N/NC(=O)c1cccc(N3CCN(C)CC3)c1)CC2
InChIInChI=1S/C22H25ClN4O2/c1-14-12-18(23)17-6-7-19(20(17)21(14)28)24-25-22(29)15-4-3-5-16(13-15)27-10-8-26(2)9-11-27/h3-5,12-13,28H,6-11H2,1-2H3,(H,25,29)/b24-19+
InChIKeyRUXGJPRSFYOBJG-LYBHJNIJSA-N
XLogP3.19
TPSA68.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.92
LogP ≤ 53.19
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-[(E)-(4-chloro-7-hydroxy-6-methyl-2,3-dihydroinden-1-ylidene)amino]-3-(4-methylpiperazin-1-yl)benzamide?
The IUPAC name of N-[(E)-(4-chloro-7-hydroxy-6-methyl-2,3-dihydroinden-1-ylidene)amino]-3-(4-methylpiperazin-1-yl)benzamide (CID 137060472) is N-[(E)-(4-chloro-7-hydroxy-6-methyl-2,3-dihydroinden-1-ylidene)amino]-3-(4-methylpiperazin-1-yl)benzamide.
What is the SMILES notation for N-[(E)-(4-chloro-7-hydroxy-6-methyl-2,3-dihydroinden-1-ylidene)amino]-3-(4-methylpiperazin-1-yl)benzamide?
The canonical SMILES for N-[(E)-(4-chloro-7-hydroxy-6-methyl-2,3-dihydroinden-1-ylidene)amino]-3-(4-methylpiperazin-1-yl)benzamide is Cc1cc(Cl)c2c(c1O)/C(=N/NC(=O)c1cccc(N3CCN(C)CC3)c1)CC2.
What is the InChIKey of N-[(E)-(4-chloro-7-hydroxy-6-methyl-2,3-dihydroinden-1-ylidene)amino]-3-(4-methylpiperazin-1-yl)benzamide?
The InChIKey is RUXGJPRSFYOBJG-LYBHJNIJSA-N. The full InChI is InChI=1S/C22H25ClN4O2/c1-14-12-18(23)17-6-7-19(20(17)21(14)28)24-25-22(29)15-4-3-5-16(13-15)27-10-8-26(2)9-11-27/h3-5,12-13,28H,6-11H2,1-2H3,(H,25,29)/b24-19+.
What are the key properties of N-[(E)-(4-chloro-7-hydroxy-6-methyl-2,3-dihydroinden-1-ylidene)amino]-3-(4-methylpiperazin-1-yl)benzamide?
N-[(E)-(4-chloro-7-hydroxy-6-methyl-2,3-dihydroinden-1-ylidene)amino]-3-(4-methylpiperazin-1-yl)benzamide has a molecular weight of 412.92 g/mol, XLogP of 3.19, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(4-chloro-7-hydroxy-6-methyl-2,3-dihydroinden-1-ylidene)amino]-3-(4-methylpiperazin-1-yl)benzamide is sourced from PubChem (CID 137060472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).