N-[(3S)-2,2-dimethylhexan-3-yl]-3,5-dimethoxy-N'-(3-methoxy-2-methylbenzoyl)-4-methylbenzohydrazide

C27H38N2O5 — CID 25141514

IUPACN-[(3S)-2,2-dimethylhexan-3-yl]-3,5-dimethoxy-N'-(3-methoxy-2-methylbenzoyl)-4-methylbenzohydrazide
SMILESCCC[C@H](N(NC(=O)c1cccc(OC)c1C)C(=O)c1cc(OC)c(C)c(OC)c1)C(C)(C)C
InChIInChI=1S/C27H38N2O5/c1-10-12-24(27(4,5)6)29(28-25(30)20-13-11-14-21(32-7)17(20)2)26(31)19-15-22(33-8)18(3)23(16-19)34-9/h11,13-16,24H,10,12H2,1-9H3,(H,28,30)/t24-/m0/s1
InChIKeyFPNNIIQVHVRLCF-DEOSSOPVSA-N
MW470.61 g/mol
LogP5.33
Rot. Bonds8

About N-[(3S)-2,2-dimethylhexan-3-yl]-3,5-dimethoxy-N'-(3-methoxy-2-methylbenzoyl)-4-methylbenzohydrazide

N-[(3S)-2,2-dimethylhexan-3-yl]-3,5-dimethoxy-N'-(3-methoxy-2-methylbenzoyl)-4-methylbenzohydrazide (PubChem CID 25141514) has the molecular formula C27H38N2O5 and a molecular weight of 470.61 g/mol. Its IUPAC name is N-[(3S)-2,2-dimethylhexan-3-yl]-3,5-dimethoxy-N'-(3-methoxy-2-methylbenzoyl)-4-methylbenzohydrazide.

Molecular Properties

Compound NameN-[(3S)-2,2-dimethylhexan-3-yl]-3,5-dimethoxy-N'-(3-methoxy-2-methylbenzoyl)-4-methylbenzohydrazide
PubChem CID25141514
Molecular FormulaC27H38N2O5
Molecular Weight470.61 g/mol
Exact Mass470.28
IUPAC NameN-[(3S)-2,2-dimethylhexan-3-yl]-3,5-dimethoxy-N'-(3-methoxy-2-methylbenzoyl)-4-methylbenzohydrazide
SMILESCCC[C@H](N(NC(=O)c1cccc(OC)c1C)C(=O)c1cc(OC)c(C)c(OC)c1)C(C)(C)C
InChIInChI=1S/C27H38N2O5/c1-10-12-24(27(4,5)6)29(28-25(30)20-13-11-14-21(32-7)17(20)2)26(31)19-15-22(33-8)18(3)23(16-19)34-9/h11,13-16,24H,10,12H2,1-9H3,(H,28,30)/t24-/m0/s1
InChIKeyFPNNIIQVHVRLCF-DEOSSOPVSA-N
XLogP5.33
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.61
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[(3S)-2,2-dimethylhexan-3-yl]-3,5-dimethoxy-N'-(3-methoxy-2-methylbenzoyl)-4-methylbenzohydrazide with MolForge

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Related Compounds

N'-(3,5-dimethylbenzoyl)-N'-(2,2-dimethylhexan-3-yl)-2-ethyl-3-methoxybenzohydrazide
CID 66558029
[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)-3-methoxy-2-methylbenzohydrazide
CID 174925580
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
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-[(3S)-2,2-dimethylhexan-3-yl]-3,5-diethyl-N'-(2-methylbenzoyl)benzohydrazide
CID 67498293
N'-(3,5-dimethoxy-4-methylbenzoyl)-N'-(2,2-dimethylpentan-3-yl)-5-methyl-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 66764029
N'-(2-chlorobenzoyl)-N-[(3S)-2,2-dimethylhexan-3-yl]-3,5-diethylbenzohydrazide
CID 67499677
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
bis([3-[[(3R)-2,2-dimethylpentan-3-yl]-[(3-methoxy-2-methylbenzoyl)amino]carbamoyl]-5-methylphenyl]boronic acid);N'-[(3R)-2,2-dimethylpentan-3-yl]-3-methoxy-2-methyl-N'-[3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]benzohydrazide;methane
CID 159839822

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-2,2-dimethylhexan-3-yl]-3,5-dimethoxy-N'-(3-methoxy-2-methylbenzoyl)-4-methylbenzohydrazide?
The IUPAC name of N-[(3S)-2,2-dimethylhexan-3-yl]-3,5-dimethoxy-N'-(3-methoxy-2-methylbenzoyl)-4-methylbenzohydrazide (CID 25141514) is N-[(3S)-2,2-dimethylhexan-3-yl]-3,5-dimethoxy-N'-(3-methoxy-2-methylbenzoyl)-4-methylbenzohydrazide.
What is the SMILES notation for N-[(3S)-2,2-dimethylhexan-3-yl]-3,5-dimethoxy-N'-(3-methoxy-2-methylbenzoyl)-4-methylbenzohydrazide?
The canonical SMILES for N-[(3S)-2,2-dimethylhexan-3-yl]-3,5-dimethoxy-N'-(3-methoxy-2-methylbenzoyl)-4-methylbenzohydrazide is CCC[C@H](N(NC(=O)c1cccc(OC)c1C)C(=O)c1cc(OC)c(C)c(OC)c1)C(C)(C)C.
What is the InChIKey of N-[(3S)-2,2-dimethylhexan-3-yl]-3,5-dimethoxy-N'-(3-methoxy-2-methylbenzoyl)-4-methylbenzohydrazide?
The InChIKey is FPNNIIQVHVRLCF-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H38N2O5/c1-10-12-24(27(4,5)6)29(28-25(30)20-13-11-14-21(32-7)17(20)2)26(31)19-15-22(33-8)18(3)23(16-19)34-9/h11,13-16,24H,10,12H2,1-9H3,(H,28,30)/t24-/m0/s1.
What are the key properties of N-[(3S)-2,2-dimethylhexan-3-yl]-3,5-dimethoxy-N'-(3-methoxy-2-methylbenzoyl)-4-methylbenzohydrazide?
N-[(3S)-2,2-dimethylhexan-3-yl]-3,5-dimethoxy-N'-(3-methoxy-2-methylbenzoyl)-4-methylbenzohydrazide has a molecular weight of 470.61 g/mol, XLogP of 5.33, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-2,2-dimethylhexan-3-yl]-3,5-dimethoxy-N'-(3-methoxy-2-methylbenzoyl)-4-methylbenzohydrazide is sourced from PubChem (CID 25141514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).