N'-[(4S)-4-tert-butylcyclohexen-1-yl]-2-pyrrol-1-ylbenzohydrazide

C21H27N3O — CID 2368192

IUPACN'-[(4S)-4-tert-butylcyclohexen-1-yl]-2-pyrrol-1-ylbenzohydrazide
SMILESCC(C)(C)[C@@H]1CC=C(NNC(=O)c2ccccc2-n2cccc2)CC1
InChIInChI=1S/C21H27N3O/c1-21(2,3)16-10-12-17(13-11-16)22-23-20(25)18-8-4-5-9-19(18)24-14-6-7-15-24/h4-9,12,14-16,22H,10-11,13H2,1-3H3,(H,23,25)/t16-/m1/s1
InChIKeyZSSJXHLZVHOICT-MRXNPFEDSA-N
MW337.47 g/mol
LogP4.44
Rot. Bonds4

About N'-[(4S)-4-tert-butylcyclohexen-1-yl]-2-pyrrol-1-ylbenzohydrazide

N'-[(4S)-4-tert-butylcyclohexen-1-yl]-2-pyrrol-1-ylbenzohydrazide (PubChem CID 2368192) has the molecular formula C21H27N3O and a molecular weight of 337.47 g/mol. Its IUPAC name is N'-[(4S)-4-tert-butylcyclohexen-1-yl]-2-pyrrol-1-ylbenzohydrazide.

Molecular Properties

Compound NameN'-[(4S)-4-tert-butylcyclohexen-1-yl]-2-pyrrol-1-ylbenzohydrazide
PubChem CID2368192
Molecular FormulaC21H27N3O
Molecular Weight337.47 g/mol
Exact Mass337.22
IUPAC NameN'-[(4S)-4-tert-butylcyclohexen-1-yl]-2-pyrrol-1-ylbenzohydrazide
SMILESCC(C)(C)[C@@H]1CC=C(NNC(=O)c2ccccc2-n2cccc2)CC1
InChIInChI=1S/C21H27N3O/c1-21(2,3)16-10-12-17(13-11-16)22-23-20(25)18-8-4-5-9-19(18)24-14-6-7-15-24/h4-9,12,14-16,22H,10-11,13H2,1-3H3,(H,23,25)/t16-/m1/s1
InChIKeyZSSJXHLZVHOICT-MRXNPFEDSA-N
XLogP4.44
TPSA46.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.47
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[(4S)-4-tert-butylcyclohexen-1-yl]-2-pyrrol-1-ylbenzohydrazide?
The IUPAC name of N'-[(4S)-4-tert-butylcyclohexen-1-yl]-2-pyrrol-1-ylbenzohydrazide (CID 2368192) is N'-[(4S)-4-tert-butylcyclohexen-1-yl]-2-pyrrol-1-ylbenzohydrazide.
What is the SMILES notation for N'-[(4S)-4-tert-butylcyclohexen-1-yl]-2-pyrrol-1-ylbenzohydrazide?
The canonical SMILES for N'-[(4S)-4-tert-butylcyclohexen-1-yl]-2-pyrrol-1-ylbenzohydrazide is CC(C)(C)[C@@H]1CC=C(NNC(=O)c2ccccc2-n2cccc2)CC1.
What is the InChIKey of N'-[(4S)-4-tert-butylcyclohexen-1-yl]-2-pyrrol-1-ylbenzohydrazide?
The InChIKey is ZSSJXHLZVHOICT-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H27N3O/c1-21(2,3)16-10-12-17(13-11-16)22-23-20(25)18-8-4-5-9-19(18)24-14-6-7-15-24/h4-9,12,14-16,22H,10-11,13H2,1-3H3,(H,23,25)/t16-/m1/s1.
What are the key properties of N'-[(4S)-4-tert-butylcyclohexen-1-yl]-2-pyrrol-1-ylbenzohydrazide?
N'-[(4S)-4-tert-butylcyclohexen-1-yl]-2-pyrrol-1-ylbenzohydrazide has a molecular weight of 337.47 g/mol, XLogP of 4.44, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(4S)-4-tert-butylcyclohexen-1-yl]-2-pyrrol-1-ylbenzohydrazide is sourced from PubChem (CID 2368192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).