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

C22H25ClN4O2 — CID 137060505

IUPACN-[(Z)-(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-CLCOLTQESA-N
MW412.92 g/mol
LogP3.19
Rot. Bonds3

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

N-[(Z)-(4-chloro-7-hydroxy-6-methyl-2,3-dihydroinden-1-ylidene)amino]-3-(4-methylpiperazin-1-yl)benzamide (PubChem CID 137060505) has the molecular formula C22H25ClN4O2 and a molecular weight of 412.92 g/mol. Its IUPAC name is N-[(Z)-(4-chloro-7-hydroxy-6-methyl-2,3-dihydroinden-1-ylidene)amino]-3-(4-methylpiperazin-1-yl)benzamide.

Molecular Properties

Compound NameN-[(Z)-(4-chloro-7-hydroxy-6-methyl-2,3-dihydroinden-1-ylidene)amino]-3-(4-methylpiperazin-1-yl)benzamide
PubChem CID137060505
Molecular FormulaC22H25ClN4O2
Molecular Weight412.92 g/mol
Exact Mass412.17
IUPAC NameN-[(Z)-(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-CLCOLTQESA-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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Related Compounds

N-[(E)-(7-chloro-5-hydroxy-2,3-dihydroinden-1-ylidene)amino]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 137060490
1-N-[(E)-(4-chloro-7-hydroxy-2,3-dihydroinden-1-ylidene)amino]-3-N-methyl-3-N-phenylbenzene-1,3-dicarboxamide
CID 155520641
N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]-3-(2-oxopyrrolidin-1-yl)benzamide
CID 18127986
methyl 4-[[3-(4-methylpiperazin-1-yl)benzoyl]amino]benzoate
CID 11394069
tert-butyl 2-[[3-(4-methylpiperazin-1-yl)benzoyl]amino]acetate
CID 69161819
N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]benzamide
CID 18158969
1-[3-(2,6-dichlorophenyl)phenyl]-4-methylpiperazine
CID 174707727
N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-3-methylbenzamide
CID 17102762
3-chloro-N-[(Z)-(2-methyl-4-pyrrolidin-1-ylphenyl)methylideneamino]benzamide
CID 5426050
[2-chloro-5-(4-methylpiperazin-1-yl)phenyl]carbamic acid
CID 155227664
N-(3-chloro-2-methylphenyl)sulfonyl-3-pyrrolidin-1-ylbenzamide
CID 155988731
1-(3-chlorophenyl)-4-methyl-1,4-diazepane
CID 141138557

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(4-chloro-7-hydroxy-6-methyl-2,3-dihydroinden-1-ylidene)amino]-3-(4-methylpiperazin-1-yl)benzamide?
The IUPAC name of N-[(Z)-(4-chloro-7-hydroxy-6-methyl-2,3-dihydroinden-1-ylidene)amino]-3-(4-methylpiperazin-1-yl)benzamide (CID 137060505) is N-[(Z)-(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-[(Z)-(4-chloro-7-hydroxy-6-methyl-2,3-dihydroinden-1-ylidene)amino]-3-(4-methylpiperazin-1-yl)benzamide?
The canonical SMILES for N-[(Z)-(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-[(Z)-(4-chloro-7-hydroxy-6-methyl-2,3-dihydroinden-1-ylidene)amino]-3-(4-methylpiperazin-1-yl)benzamide?
The InChIKey is RUXGJPRSFYOBJG-CLCOLTQESA-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-[(Z)-(4-chloro-7-hydroxy-6-methyl-2,3-dihydroinden-1-ylidene)amino]-3-(4-methylpiperazin-1-yl)benzamide?
N-[(Z)-(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-[(Z)-(4-chloro-7-hydroxy-6-methyl-2,3-dihydroinden-1-ylidene)amino]-3-(4-methylpiperazin-1-yl)benzamide is sourced from PubChem (CID 137060505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).