N-benzyl-N'-[(4-tert-butylcyclohexylidene)amino]propanediamide

C20H29N3O2 — CID 765728

IUPACN-benzyl-N'-[(4-tert-butylcyclohexylidene)amino]propanediamide
SMILESCC(C)(C)C1CCC(=NNC(=O)CC(=O)NCc2ccccc2)CC1
InChIInChI=1S/C20H29N3O2/c1-20(2,3)16-9-11-17(12-10-16)22-23-19(25)13-18(24)21-14-15-7-5-4-6-8-15/h4-8,16H,9-14H2,1-3H3,(H,21,24)(H,23,25)/b22-17-
InChIKeyFLHTWBMIZZKIKE-XLNRJJMWSA-N
MW343.47 g/mol
LogP3.40
Rot. Bonds5

About N-benzyl-N'-[(4-tert-butylcyclohexylidene)amino]propanediamide

N-benzyl-N'-[(4-tert-butylcyclohexylidene)amino]propanediamide (PubChem CID 765728) has the molecular formula C20H29N3O2 and a molecular weight of 343.47 g/mol. Its IUPAC name is N-benzyl-N'-[(4-tert-butylcyclohexylidene)amino]propanediamide.

Molecular Properties

Compound NameN-benzyl-N'-[(4-tert-butylcyclohexylidene)amino]propanediamide
PubChem CID765728
Molecular FormulaC20H29N3O2
Molecular Weight343.47 g/mol
Exact Mass343.23
IUPAC NameN-benzyl-N'-[(4-tert-butylcyclohexylidene)amino]propanediamide
SMILESCC(C)(C)C1CCC(=NNC(=O)CC(=O)NCc2ccccc2)CC1
InChIInChI=1S/C20H29N3O2/c1-20(2,3)16-9-11-17(12-10-16)22-23-19(25)13-18(24)21-14-15-7-5-4-6-8-15/h4-8,16H,9-14H2,1-3H3,(H,21,24)(H,23,25)/b22-17-
InChIKeyFLHTWBMIZZKIKE-XLNRJJMWSA-N
XLogP3.40
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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-benzyl-N'-[(4-tert-butylcyclohexylidene)amino]propanediamide?
The IUPAC name of N-benzyl-N'-[(4-tert-butylcyclohexylidene)amino]propanediamide (CID 765728) is N-benzyl-N'-[(4-tert-butylcyclohexylidene)amino]propanediamide.
What is the SMILES notation for N-benzyl-N'-[(4-tert-butylcyclohexylidene)amino]propanediamide?
The canonical SMILES for N-benzyl-N'-[(4-tert-butylcyclohexylidene)amino]propanediamide is CC(C)(C)C1CCC(=NNC(=O)CC(=O)NCc2ccccc2)CC1.
What is the InChIKey of N-benzyl-N'-[(4-tert-butylcyclohexylidene)amino]propanediamide?
The InChIKey is FLHTWBMIZZKIKE-XLNRJJMWSA-N. The full InChI is InChI=1S/C20H29N3O2/c1-20(2,3)16-9-11-17(12-10-16)22-23-19(25)13-18(24)21-14-15-7-5-4-6-8-15/h4-8,16H,9-14H2,1-3H3,(H,21,24)(H,23,25)/b22-17-.
What are the key properties of N-benzyl-N'-[(4-tert-butylcyclohexylidene)amino]propanediamide?
N-benzyl-N'-[(4-tert-butylcyclohexylidene)amino]propanediamide has a molecular weight of 343.47 g/mol, XLogP of 3.40, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N'-[(4-tert-butylcyclohexylidene)amino]propanediamide is sourced from PubChem (CID 765728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).