N-(3,5-dimethylbenzoyl)-N'-[(3R)-2,2-dimethylhexan-3-yl]-2-ethyl-3-methoxybenzohydrazide

C27H38N2O3 — CID 89457066

IUPACN-(3,5-dimethylbenzoyl)-N'-[(3R)-2,2-dimethylhexan-3-yl]-2-ethyl-3-methoxybenzohydrazide
SMILESCCC[C@@H](NN(C(=O)c1cc(C)cc(C)c1)C(=O)c1cccc(OC)c1CC)C(C)(C)C
InChIInChI=1S/C27H38N2O3/c1-9-12-24(27(5,6)7)28-29(25(30)20-16-18(3)15-19(4)17-20)26(31)22-13-11-14-23(32-8)21(22)10-2/h11,13-17,24,28H,9-10,12H2,1-8H3/t24-/m1/s1
InChIKeyHNGVTAYIZNQQNU-XMMPIXPASA-N
MW438.61 g/mol
LogP5.88
Rot. Bonds8

About N-(3,5-dimethylbenzoyl)-N'-[(3R)-2,2-dimethylhexan-3-yl]-2-ethyl-3-methoxybenzohydrazide

N-(3,5-dimethylbenzoyl)-N'-[(3R)-2,2-dimethylhexan-3-yl]-2-ethyl-3-methoxybenzohydrazide (PubChem CID 89457066) has the molecular formula C27H38N2O3 and a molecular weight of 438.61 g/mol. Its IUPAC name is N-(3,5-dimethylbenzoyl)-N'-[(3R)-2,2-dimethylhexan-3-yl]-2-ethyl-3-methoxybenzohydrazide.

Molecular Properties

Compound NameN-(3,5-dimethylbenzoyl)-N'-[(3R)-2,2-dimethylhexan-3-yl]-2-ethyl-3-methoxybenzohydrazide
PubChem CID89457066
Molecular FormulaC27H38N2O3
Molecular Weight438.61 g/mol
Exact Mass438.29
IUPAC NameN-(3,5-dimethylbenzoyl)-N'-[(3R)-2,2-dimethylhexan-3-yl]-2-ethyl-3-methoxybenzohydrazide
SMILESCCC[C@@H](NN(C(=O)c1cc(C)cc(C)c1)C(=O)c1cccc(OC)c1CC)C(C)(C)C
InChIInChI=1S/C27H38N2O3/c1-9-12-24(27(5,6)7)28-29(25(30)20-16-18(3)15-19(4)17-20)26(31)22-13-11-14-23(32-8)21(22)10-2/h11,13-17,24,28H,9-10,12H2,1-8H3/t24-/m1/s1
InChIKeyHNGVTAYIZNQQNU-XMMPIXPASA-N
XLogP5.88
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.61
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N'-(3,5-dimethylbenzoyl)-N'-(2,2-dimethylhexan-3-yl)-2-ethyl-3-methoxybenzohydrazide
CID 66558029
N'-(3,5-dimethylbenzoyl)-N'-(2,2-dimethylpentan-3-yl)-2-ethyl-3-methoxybenzohydrazide
CID 66764183
N'-(3,5-dimethylbenzoyl)-2-ethyl-3-methoxy-N'-(1-methoxy-2-methylpropan-2-yl)benzohydrazide
CID 59838665
N-(3-bromobenzoyl)-N'-tert-butyl-2-ethyl-3-methoxybenzohydrazide
CID 122552961
N'-(3,5-dimethylbenzoyl)-2-ethyl-N'-(1-hydroxy-2-methylpropan-2-yl)-3-methoxybenzohydrazide;[2-[(3,5-dimethylbenzoyl)-[(2-ethyl-3-methoxybenzoyl)amino]amino]-2-methylpropyl] acetate
CID 162146004
N'-(3,5-dimethylbenzoyl)-N'-(3,3-dimethylbutan-2-yl)-3-methoxy-2-methylbenzohydrazide;N'-(3,5-dimethylbenzoyl)-N'-(2,2-dimethylpropyl)-2-ethyl-3-methoxybenzohydrazide
CID 161082110
N'-(3,5-dimethylbenzoyl)-N-(2,2-dimethylpentan-3-yl)-3-methoxy-2-methylbenzohydrazide
CID 174925580
N-[(3S)-2,2-dimethylhexan-3-yl]-3,5-dimethoxy-N'-(3-methoxy-2-methylbenzoyl)-4-methylbenzohydrazide
CID 25141514
N-(2-cyanopropan-2-yl)-N'-(2-ethyl-3-methoxybenzoyl)-3,5-dimethoxy-4-methylbenzohydrazide
CID 69298525
N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-2,3-dimethoxybenzohydrazide
CID 101134353
N'-[(E)-[3-[tert-butyl-[(2-ethyl-3-methoxybenzoyl)amino]carbamoyl]-5-methylphenyl]methylideneamino]oxamide
CID 10367935
N'-[[3-[tert-butyl-[(2-ethyl-3-methoxybenzoyl)amino]carbamoyl]-5-methylphenyl]methylideneamino]oxamide
CID 77399976

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethylbenzoyl)-N'-[(3R)-2,2-dimethylhexan-3-yl]-2-ethyl-3-methoxybenzohydrazide?
The IUPAC name of N-(3,5-dimethylbenzoyl)-N'-[(3R)-2,2-dimethylhexan-3-yl]-2-ethyl-3-methoxybenzohydrazide (CID 89457066) is N-(3,5-dimethylbenzoyl)-N'-[(3R)-2,2-dimethylhexan-3-yl]-2-ethyl-3-methoxybenzohydrazide.
What is the SMILES notation for N-(3,5-dimethylbenzoyl)-N'-[(3R)-2,2-dimethylhexan-3-yl]-2-ethyl-3-methoxybenzohydrazide?
The canonical SMILES for N-(3,5-dimethylbenzoyl)-N'-[(3R)-2,2-dimethylhexan-3-yl]-2-ethyl-3-methoxybenzohydrazide is CCC[C@@H](NN(C(=O)c1cc(C)cc(C)c1)C(=O)c1cccc(OC)c1CC)C(C)(C)C.
What is the InChIKey of N-(3,5-dimethylbenzoyl)-N'-[(3R)-2,2-dimethylhexan-3-yl]-2-ethyl-3-methoxybenzohydrazide?
The InChIKey is HNGVTAYIZNQQNU-XMMPIXPASA-N. The full InChI is InChI=1S/C27H38N2O3/c1-9-12-24(27(5,6)7)28-29(25(30)20-16-18(3)15-19(4)17-20)26(31)22-13-11-14-23(32-8)21(22)10-2/h11,13-17,24,28H,9-10,12H2,1-8H3/t24-/m1/s1.
What are the key properties of N-(3,5-dimethylbenzoyl)-N'-[(3R)-2,2-dimethylhexan-3-yl]-2-ethyl-3-methoxybenzohydrazide?
N-(3,5-dimethylbenzoyl)-N'-[(3R)-2,2-dimethylhexan-3-yl]-2-ethyl-3-methoxybenzohydrazide has a molecular weight of 438.61 g/mol, XLogP of 5.88, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dimethylbenzoyl)-N'-[(3R)-2,2-dimethylhexan-3-yl]-2-ethyl-3-methoxybenzohydrazide is sourced from PubChem (CID 89457066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).