N-tert-butyl-N'-[cyclopenta-2,4-dien-1-ylidene(hydroxy)methyl]-3,5-dimethylbenzohydrazide

C19H24N2O2 — CID 3764163

IUPACN-tert-butyl-N'-[cyclopenta-2,4-dien-1-ylidene(hydroxy)methyl]-3,5-dimethylbenzohydrazide
SMILESCc1cc(C)cc(C(=O)N(NC(O)=C2C=CC=C2)C(C)(C)C)c1
InChIInChI=1S/C19H24N2O2/c1-13-10-14(2)12-16(11-13)18(23)21(19(3,4)5)20-17(22)15-8-6-7-9-15/h6-12,20,22H,1-5H3
InChIKeyDUCBXPLQRAEMRS-UHFFFAOYSA-N
MW312.41 g/mol
LogP3.94
Rot. Bonds3

About N-tert-butyl-N'-[cyclopenta-2,4-dien-1-ylidene(hydroxy)methyl]-3,5-dimethylbenzohydrazide

N-tert-butyl-N'-[cyclopenta-2,4-dien-1-ylidene(hydroxy)methyl]-3,5-dimethylbenzohydrazide (PubChem CID 3764163) has the molecular formula C19H24N2O2 and a molecular weight of 312.41 g/mol. Its IUPAC name is N-tert-butyl-N'-[cyclopenta-2,4-dien-1-ylidene(hydroxy)methyl]-3,5-dimethylbenzohydrazide.

Molecular Properties

Compound NameN-tert-butyl-N'-[cyclopenta-2,4-dien-1-ylidene(hydroxy)methyl]-3,5-dimethylbenzohydrazide
PubChem CID3764163
Molecular FormulaC19H24N2O2
Molecular Weight312.41 g/mol
Exact Mass312.18
IUPAC NameN-tert-butyl-N'-[cyclopenta-2,4-dien-1-ylidene(hydroxy)methyl]-3,5-dimethylbenzohydrazide
SMILESCc1cc(C)cc(C(=O)N(NC(O)=C2C=CC=C2)C(C)(C)C)c1
InChIInChI=1S/C19H24N2O2/c1-13-10-14(2)12-16(11-13)18(23)21(19(3,4)5)20-17(22)15-8-6-7-9-15/h6-12,20,22H,1-5H3
InChIKeyDUCBXPLQRAEMRS-UHFFFAOYSA-N
XLogP3.94
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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'-[cyclopenta-2,4-dien-1-ylidene(hydroxy)methyl]-3,5-dimethylbenzohydrazide?
The IUPAC name of N-tert-butyl-N'-[cyclopenta-2,4-dien-1-ylidene(hydroxy)methyl]-3,5-dimethylbenzohydrazide (CID 3764163) is N-tert-butyl-N'-[cyclopenta-2,4-dien-1-ylidene(hydroxy)methyl]-3,5-dimethylbenzohydrazide.
What is the SMILES notation for N-tert-butyl-N'-[cyclopenta-2,4-dien-1-ylidene(hydroxy)methyl]-3,5-dimethylbenzohydrazide?
The canonical SMILES for N-tert-butyl-N'-[cyclopenta-2,4-dien-1-ylidene(hydroxy)methyl]-3,5-dimethylbenzohydrazide is Cc1cc(C)cc(C(=O)N(NC(O)=C2C=CC=C2)C(C)(C)C)c1.
What is the InChIKey of N-tert-butyl-N'-[cyclopenta-2,4-dien-1-ylidene(hydroxy)methyl]-3,5-dimethylbenzohydrazide?
The InChIKey is DUCBXPLQRAEMRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O2/c1-13-10-14(2)12-16(11-13)18(23)21(19(3,4)5)20-17(22)15-8-6-7-9-15/h6-12,20,22H,1-5H3.
What are the key properties of N-tert-butyl-N'-[cyclopenta-2,4-dien-1-ylidene(hydroxy)methyl]-3,5-dimethylbenzohydrazide?
N-tert-butyl-N'-[cyclopenta-2,4-dien-1-ylidene(hydroxy)methyl]-3,5-dimethylbenzohydrazide has a molecular weight of 312.41 g/mol, XLogP of 3.94, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-N'-[cyclopenta-2,4-dien-1-ylidene(hydroxy)methyl]-3,5-dimethylbenzohydrazide is sourced from PubChem (CID 3764163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).