dichloromethane;3,5-dimethylbenzoyl chloride;N'-(3,5-dimethylbenzoyl)-N'-(2,2-dimethylpentan-3-yl)-2,3-dimethylbenzohydrazide;N-(2-ethyl-3,3-dimethylbutyl)-2,3-dimethylbenzamide

C52H72Cl3N3O4 — CID 158105733

IUPACdichloromethane;3,5-dimethylbenzoyl chloride;N'-(3,5-dimethylbenzoyl)-N'-(2,2-dimethylpentan-3-yl)-2,3-dimethylbenzohydrazide;N-(2-ethyl-3,3-dimethylbutyl)-2,3-dimethylbenzamide
SMILESCCC(CNC(=O)c1cccc(C)c1C)C(C)(C)C.CCC(N(NC(=O)c1cccc(C)c1C)C(=O)c1cc(C)cc(C)c1)C(C)(C)C.Cc1cc(C)cc(C(=O)Cl)c1.ClCCl
InChIInChI=1S/C25H34N2O2.C17H27NO.C9H9ClO.CH2Cl2/c1-9-22(25(6,7)8)27(24(29)20-14-16(2)13-17(3)15-20)26-23(28)21-12-10-11-18(4)19(21)5;1-7-14(17(4,5)6)11-18-16(19)15-10-8-9-12(2)13(15)3;1-6-3-7(2)5-8(4-6)9(10)11;2-1-3/h10-15,22H,9H2,1-8H3,(H,26,28);8-10,14H,7,11H2,1-6H3,(H,18,19);3-5H,1-2H3;1H2
InChIKeyFPUNFXOWNUJWNB-UHFFFAOYSA-N
MW909.52 g/mol
LogP13.74
Rot. Bonds9

About dichloromethane;3,5-dimethylbenzoyl chloride;N'-(3,5-dimethylbenzoyl)-N'-(2,2-dimethylpentan-3-yl)-2,3-dimethylbenzohydrazide;N-(2-ethyl-3,3-dimethylbutyl)-2,3-dimethylbenzamide

dichloromethane;3,5-dimethylbenzoyl chloride;N'-(3,5-dimethylbenzoyl)-N'-(2,2-dimethylpentan-3-yl)-2,3-dimethylbenzohydrazide;N-(2-ethyl-3,3-dimethylbutyl)-2,3-dimethylbenzamide (PubChem CID 158105733) has the molecular formula C52H72Cl3N3O4 and a molecular weight of 909.52 g/mol. Its IUPAC name is dichloromethane;3,5-dimethylbenzoyl chloride;N'-(3,5-dimethylbenzoyl)-N'-(2,2-dimethylpentan-3-yl)-2,3-dimethylbenzohydrazide;N-(2-ethyl-3,3-dimethylbutyl)-2,3-dimethylbenzamide.

Molecular Properties

Compound Namedichloromethane;3,5-dimethylbenzoyl chloride;N'-(3,5-dimethylbenzoyl)-N'-(2,2-dimethylpentan-3-yl)-2,3-dimethylbenzohydrazide;N-(2-ethyl-3,3-dimethylbutyl)-2,3-dimethylbenzamide
PubChem CID158105733
Molecular FormulaC52H72Cl3N3O4
Molecular Weight909.52 g/mol
Exact Mass907.46
IUPAC Namedichloromethane;3,5-dimethylbenzoyl chloride;N'-(3,5-dimethylbenzoyl)-N'-(2,2-dimethylpentan-3-yl)-2,3-dimethylbenzohydrazide;N-(2-ethyl-3,3-dimethylbutyl)-2,3-dimethylbenzamide
SMILESCCC(CNC(=O)c1cccc(C)c1C)C(C)(C)C.CCC(N(NC(=O)c1cccc(C)c1C)C(=O)c1cc(C)cc(C)c1)C(C)(C)C.Cc1cc(C)cc(C(=O)Cl)c1.ClCCl
InChIInChI=1S/C25H34N2O2.C17H27NO.C9H9ClO.CH2Cl2/c1-9-22(25(6,7)8)27(24(29)20-14-16(2)13-17(3)15-20)26-23(28)21-12-10-11-18(4)19(21)5;1-7-14(17(4,5)6)11-18-16(19)15-10-8-9-12(2)13(15)3;1-6-3-7(2)5-8(4-6)9(10)11;2-1-3/h10-15,22H,9H2,1-8H3,(H,26,28);8-10,14H,7,11H2,1-6H3,(H,18,19);3-5H,1-2H3;1H2
InChIKeyFPUNFXOWNUJWNB-UHFFFAOYSA-N
XLogP13.74
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500909.52
LogP ≤ 513.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

dipotassium;dichloromethane;N-(2,2-dimethylpentan-3-yl)-3,5-dimethoxy-N'-(3-methoxy-2-methylbenzoyl)-4-methylbenzohydrazide;N-(2-ethyl-3,3-dimethylbutyl)-3-methoxy-2-methylbenzamide;hydride;oxido formate
CID 158546917
[3-[[(3,5-dimethylbenzoyl)-[(3R)-2,2-dimethylhexan-3-yl]amino]carbamoyl]-2-methylphenyl]boronic acid
CID 86282612
N'-(3,5-dimethylbenzoyl)-N'-(2,2-dimethylpentan-3-yl)-2-ethyl-3-methoxybenzohydrazide
CID 66764183
N'-(3,5-dimethylbenzoyl)-N'-[(3R)-2,2-dimethylhexan-3-yl]naphthalene-1-carbohydrazide
CID 25143499
N'-(3,5-dimethylbenzoyl)-N-(2,2-dimethylpentan-3-yl)-3-methoxy-2-methylbenzohydrazide
CID 174925580
2,6-dichloro-N'-(3,5-dimethylbenzoyl)-N'-(2,2-dimethylhexan-3-yl)benzohydrazide
CID 67495537
N'-(3,5-dimethylbenzoyl)-N'-[(3S)-2,2-dimethylhexan-3-yl]-2,6-difluorobenzohydrazide
CID 25143229
N'-(3-chlorobenzoyl)-N-[(3R)-2,2-dimethylhexan-3-yl]-3,5-dimethylbenzohydrazide
CID 25143087
N'-(3,5-dimethylbenzoyl)-N'-(2,2-dimethylhexan-3-yl)-2-ethyl-3-methoxybenzohydrazide
CID 66558029
N-[(3S)-2,2-dimethylhexan-3-yl]-3,5-dimethoxy-N'-(3-methoxy-2-methylbenzoyl)-4-methylbenzohydrazide
CID 25141514
N'-(3,5-dimethylbenzoyl)-N'-[(3R)-2,2-dimethylpentan-3-yl]-4-fluoro-1-hydroxy-3H-2,1-benzoxaborole-5-carbohydrazide
CID 78425845
N'-(2-bromobenzoyl)-N-[(2R)-2-ethyl-3,3-dimethylbutyl]-3,5-dimethylbenzohydrazide
CID 172807184

Frequently Asked Questions

What is the IUPAC name of dichloromethane;3,5-dimethylbenzoyl chloride;N'-(3,5-dimethylbenzoyl)-N'-(2,2-dimethylpentan-3-yl)-2,3-dimethylbenzohydrazide;N-(2-ethyl-3,3-dimethylbutyl)-2,3-dimethylbenzamide?
The IUPAC name of dichloromethane;3,5-dimethylbenzoyl chloride;N'-(3,5-dimethylbenzoyl)-N'-(2,2-dimethylpentan-3-yl)-2,3-dimethylbenzohydrazide;N-(2-ethyl-3,3-dimethylbutyl)-2,3-dimethylbenzamide (CID 158105733) is dichloromethane;3,5-dimethylbenzoyl chloride;N'-(3,5-dimethylbenzoyl)-N'-(2,2-dimethylpentan-3-yl)-2,3-dimethylbenzohydrazide;N-(2-ethyl-3,3-dimethylbutyl)-2,3-dimethylbenzamide.
What is the SMILES notation for dichloromethane;3,5-dimethylbenzoyl chloride;N'-(3,5-dimethylbenzoyl)-N'-(2,2-dimethylpentan-3-yl)-2,3-dimethylbenzohydrazide;N-(2-ethyl-3,3-dimethylbutyl)-2,3-dimethylbenzamide?
The canonical SMILES for dichloromethane;3,5-dimethylbenzoyl chloride;N'-(3,5-dimethylbenzoyl)-N'-(2,2-dimethylpentan-3-yl)-2,3-dimethylbenzohydrazide;N-(2-ethyl-3,3-dimethylbutyl)-2,3-dimethylbenzamide is CCC(CNC(=O)c1cccc(C)c1C)C(C)(C)C.CCC(N(NC(=O)c1cccc(C)c1C)C(=O)c1cc(C)cc(C)c1)C(C)(C)C.Cc1cc(C)cc(C(=O)Cl)c1.ClCCl.
What is the InChIKey of dichloromethane;3,5-dimethylbenzoyl chloride;N'-(3,5-dimethylbenzoyl)-N'-(2,2-dimethylpentan-3-yl)-2,3-dimethylbenzohydrazide;N-(2-ethyl-3,3-dimethylbutyl)-2,3-dimethylbenzamide?
The InChIKey is FPUNFXOWNUJWNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O2.C17H27NO.C9H9ClO.CH2Cl2/c1-9-22(25(6,7)8)27(24(29)20-14-16(2)13-17(3)15-20)26-23(28)21-12-10-11-18(4)19(21)5;1-7-14(17(4,5)6)11-18-16(19)15-10-8-9-12(2)13(15)3;1-6-3-7(2)5-8(4-6)9(10)11;2-1-3/h10-15,22H,9H2,1-8H3,(H,26,28);8-10,14H,7,11H2,1-6H3,(H,18,19);3-5H,1-2H3;1H2.
What are the key properties of dichloromethane;3,5-dimethylbenzoyl chloride;N'-(3,5-dimethylbenzoyl)-N'-(2,2-dimethylpentan-3-yl)-2,3-dimethylbenzohydrazide;N-(2-ethyl-3,3-dimethylbutyl)-2,3-dimethylbenzamide?
dichloromethane;3,5-dimethylbenzoyl chloride;N'-(3,5-dimethylbenzoyl)-N'-(2,2-dimethylpentan-3-yl)-2,3-dimethylbenzohydrazide;N-(2-ethyl-3,3-dimethylbutyl)-2,3-dimethylbenzamide has a molecular weight of 909.52 g/mol, XLogP of 13.74, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dichloromethane;3,5-dimethylbenzoyl chloride;N'-(3,5-dimethylbenzoyl)-N'-(2,2-dimethylpentan-3-yl)-2,3-dimethylbenzohydrazide;N-(2-ethyl-3,3-dimethylbutyl)-2,3-dimethylbenzamide is sourced from PubChem (CID 158105733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).