N-tert-butyl-N'-(6-chloro-6-methoxycyclohexa-2,4-diene-1-carbonyl)-3,5-dimethylbenzohydrazide

C21H27ClN2O3 — CID 142657477

IUPACN-tert-butyl-N'-(6-chloro-6-methoxycyclohexa-2,4-diene-1-carbonyl)-3,5-dimethylbenzohydrazide
SMILESCOC1(Cl)C=CC=CC1C(=O)NN(C(=O)c1cc(C)cc(C)c1)C(C)(C)C
InChIInChI=1S/C21H27ClN2O3/c1-14-11-15(2)13-16(12-14)19(26)24(20(3,4)5)23-18(25)17-9-7-8-10-21(17,22)27-6/h7-13,17H,1-6H3,(H,23,25)
InChIKeyVSTKILQFRCYWKB-UHFFFAOYSA-N
MW390.91 g/mol
LogP3.90
Rot. Bonds3

About N-tert-butyl-N'-(6-chloro-6-methoxycyclohexa-2,4-diene-1-carbonyl)-3,5-dimethylbenzohydrazide

N-tert-butyl-N'-(6-chloro-6-methoxycyclohexa-2,4-diene-1-carbonyl)-3,5-dimethylbenzohydrazide (PubChem CID 142657477) has the molecular formula C21H27ClN2O3 and a molecular weight of 390.91 g/mol. Its IUPAC name is N-tert-butyl-N'-(6-chloro-6-methoxycyclohexa-2,4-diene-1-carbonyl)-3,5-dimethylbenzohydrazide.

Molecular Properties

Compound NameN-tert-butyl-N'-(6-chloro-6-methoxycyclohexa-2,4-diene-1-carbonyl)-3,5-dimethylbenzohydrazide
PubChem CID142657477
Molecular FormulaC21H27ClN2O3
Molecular Weight390.91 g/mol
Exact Mass390.17
IUPAC NameN-tert-butyl-N'-(6-chloro-6-methoxycyclohexa-2,4-diene-1-carbonyl)-3,5-dimethylbenzohydrazide
SMILESCOC1(Cl)C=CC=CC1C(=O)NN(C(=O)c1cc(C)cc(C)c1)C(C)(C)C
InChIInChI=1S/C21H27ClN2O3/c1-14-11-15(2)13-16(12-14)19(26)24(20(3,4)5)23-18(25)17-9-7-8-10-21(17,22)27-6/h7-13,17H,1-6H3,(H,23,25)
InChIKeyVSTKILQFRCYWKB-UHFFFAOYSA-N
XLogP3.90
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.91
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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-tert-butyl-N'-(6-chloro-6-methoxycyclohexa-2,4-diene-1-carbonyl)-3,5-dimethylbenzohydrazide?
The IUPAC name of N-tert-butyl-N'-(6-chloro-6-methoxycyclohexa-2,4-diene-1-carbonyl)-3,5-dimethylbenzohydrazide (CID 142657477) is N-tert-butyl-N'-(6-chloro-6-methoxycyclohexa-2,4-diene-1-carbonyl)-3,5-dimethylbenzohydrazide.
What is the SMILES notation for N-tert-butyl-N'-(6-chloro-6-methoxycyclohexa-2,4-diene-1-carbonyl)-3,5-dimethylbenzohydrazide?
The canonical SMILES for N-tert-butyl-N'-(6-chloro-6-methoxycyclohexa-2,4-diene-1-carbonyl)-3,5-dimethylbenzohydrazide is COC1(Cl)C=CC=CC1C(=O)NN(C(=O)c1cc(C)cc(C)c1)C(C)(C)C.
What is the InChIKey of N-tert-butyl-N'-(6-chloro-6-methoxycyclohexa-2,4-diene-1-carbonyl)-3,5-dimethylbenzohydrazide?
The InChIKey is VSTKILQFRCYWKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN2O3/c1-14-11-15(2)13-16(12-14)19(26)24(20(3,4)5)23-18(25)17-9-7-8-10-21(17,22)27-6/h7-13,17H,1-6H3,(H,23,25).
What are the key properties of N-tert-butyl-N'-(6-chloro-6-methoxycyclohexa-2,4-diene-1-carbonyl)-3,5-dimethylbenzohydrazide?
N-tert-butyl-N'-(6-chloro-6-methoxycyclohexa-2,4-diene-1-carbonyl)-3,5-dimethylbenzohydrazide has a molecular weight of 390.91 g/mol, XLogP of 3.90, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-N'-(6-chloro-6-methoxycyclohexa-2,4-diene-1-carbonyl)-3,5-dimethylbenzohydrazide is sourced from PubChem (CID 142657477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).