N'-tert-butyl-N-(3-methylbenzoyl)-2-oxo-8aH-pyrene-1-carbohydrazide

C29H26N2O3 — CID 54319958

IUPACN'-tert-butyl-N-(3-methylbenzoyl)-2-oxo-8aH-pyrene-1-carbohydrazide
SMILESCc1cccc(C(=O)N(NC(C)(C)C)C(=O)C2=C3C=CC4C=CC=c5ccc(c3c54)=CC2=O)c1
InChIInChI=1S/C29H26N2O3/c1-17-7-5-10-21(15-17)27(33)31(30-29(2,3)4)28(34)26-22-14-13-19-9-6-8-18-11-12-20(16-23(26)32)25(22)24(18)19/h5-16,19,30H,1-4H3
InChIKeySQXSXOQZQIBFEK-UHFFFAOYSA-N
MW450.54 g/mol
LogP3.09
Rot. Bonds3

About N'-tert-butyl-N-(3-methylbenzoyl)-2-oxo-8aH-pyrene-1-carbohydrazide

N'-tert-butyl-N-(3-methylbenzoyl)-2-oxo-8aH-pyrene-1-carbohydrazide (PubChem CID 54319958) has the molecular formula C29H26N2O3 and a molecular weight of 450.54 g/mol. Its IUPAC name is N'-tert-butyl-N-(3-methylbenzoyl)-2-oxo-8aH-pyrene-1-carbohydrazide.

Molecular Properties

Compound NameN'-tert-butyl-N-(3-methylbenzoyl)-2-oxo-8aH-pyrene-1-carbohydrazide
PubChem CID54319958
Molecular FormulaC29H26N2O3
Molecular Weight450.54 g/mol
Exact Mass450.19
IUPAC NameN'-tert-butyl-N-(3-methylbenzoyl)-2-oxo-8aH-pyrene-1-carbohydrazide
SMILESCc1cccc(C(=O)N(NC(C)(C)C)C(=O)C2=C3C=CC4C=CC=c5ccc(c3c54)=CC2=O)c1
InChIInChI=1S/C29H26N2O3/c1-17-7-5-10-21(15-17)27(33)31(30-29(2,3)4)28(34)26-22-14-13-19-9-6-8-18-11-12-20(16-23(26)32)25(22)24(18)19/h5-16,19,30H,1-4H3
InChIKeySQXSXOQZQIBFEK-UHFFFAOYSA-N
XLogP3.09
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.54
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

N'-tert-butyl-3-methyl-N-(4-prop-1-en-2-ylbenzoyl)benzohydrazide
CID 139683585
N'-tert-butyl-3-methoxy-N-(3-methylbenzoyl)-2-nitrobenzohydrazide
CID 139683583
3-methylbenzoic acid
CID 7418
N-[3-(tert-butylamino)-3-oxopropyl]-3-methylbenzamide
CID 17191330
N'-tert-butyl-3,5-dimethyl-N'-(3-methylbenzoyl)benzohydrazide
CID 70428537
3-methyl-N,N-bis(trideuteriomethyl)benzamide
CID 167709287
N-[2-[(N-tert-butyl-N'-methylcarbamimidoyl)amino]ethyl]-3-methylbenzamide
CID 110967266
3-methylbenzenecarboselenoic Se-acid
CID 166513879
N'-tert-butyl-N-(2-oxo-2-phenylacetyl)benzohydrazide
CID 54110815
N-tert-butyl-N'-(4-tert-butylbenzoyl)-3-methylbenzohydrazide
CID 70427413
bis(3-methylphenyl)methanone
CID 17848
3-methylbenzoic acid;nitrous acid
CID 175097452

Frequently Asked Questions

What is the IUPAC name of N'-tert-butyl-N-(3-methylbenzoyl)-2-oxo-8aH-pyrene-1-carbohydrazide?
The IUPAC name of N'-tert-butyl-N-(3-methylbenzoyl)-2-oxo-8aH-pyrene-1-carbohydrazide (CID 54319958) is N'-tert-butyl-N-(3-methylbenzoyl)-2-oxo-8aH-pyrene-1-carbohydrazide.
What is the SMILES notation for N'-tert-butyl-N-(3-methylbenzoyl)-2-oxo-8aH-pyrene-1-carbohydrazide?
The canonical SMILES for N'-tert-butyl-N-(3-methylbenzoyl)-2-oxo-8aH-pyrene-1-carbohydrazide is Cc1cccc(C(=O)N(NC(C)(C)C)C(=O)C2=C3C=CC4C=CC=c5ccc(c3c54)=CC2=O)c1.
What is the InChIKey of N'-tert-butyl-N-(3-methylbenzoyl)-2-oxo-8aH-pyrene-1-carbohydrazide?
The InChIKey is SQXSXOQZQIBFEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N2O3/c1-17-7-5-10-21(15-17)27(33)31(30-29(2,3)4)28(34)26-22-14-13-19-9-6-8-18-11-12-20(16-23(26)32)25(22)24(18)19/h5-16,19,30H,1-4H3.
What are the key properties of N'-tert-butyl-N-(3-methylbenzoyl)-2-oxo-8aH-pyrene-1-carbohydrazide?
N'-tert-butyl-N-(3-methylbenzoyl)-2-oxo-8aH-pyrene-1-carbohydrazide has a molecular weight of 450.54 g/mol, XLogP of 3.09, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-tert-butyl-N-(3-methylbenzoyl)-2-oxo-8aH-pyrene-1-carbohydrazide is sourced from PubChem (CID 54319958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).