4-tert-butyl-N-[N-(3-chloro-2-methylphenyl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]benzamide

C25H33ClN4O2 — CID 50820069

IUPAC4-tert-butyl-N-[N-(3-chloro-2-methylphenyl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]benzamide
SMILESCc1c(Cl)cccc1N/C(=N/CCN1CCOCC1)NC(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C25H33ClN4O2/c1-18-21(26)6-5-7-22(18)28-24(27-12-13-30-14-16-32-17-15-30)29-23(31)19-8-10-20(11-9-19)25(2,3)4/h5-11H,12-17H2,1-4H3,(H2,27,28,29,31)
InChIKeyOHKNWJFNOMOWKE-UHFFFAOYSA-N
MW457.02 g/mol
LogP4.48
Rot. Bonds5

About 4-tert-butyl-N-[N-(3-chloro-2-methylphenyl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]benzamide

4-tert-butyl-N-[N-(3-chloro-2-methylphenyl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]benzamide (PubChem CID 50820069) has the molecular formula C25H33ClN4O2 and a molecular weight of 457.02 g/mol. Its IUPAC name is 4-tert-butyl-N-[N-(3-chloro-2-methylphenyl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[N-(3-chloro-2-methylphenyl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]benzamide
PubChem CID50820069
Molecular FormulaC25H33ClN4O2
Molecular Weight457.02 g/mol
Exact Mass456.23
IUPAC Name4-tert-butyl-N-[N-(3-chloro-2-methylphenyl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]benzamide
SMILESCc1c(Cl)cccc1N/C(=N/CCN1CCOCC1)NC(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C25H33ClN4O2/c1-18-21(26)6-5-7-22(18)28-24(27-12-13-30-14-16-32-17-15-30)29-23(31)19-8-10-20(11-9-19)25(2,3)4/h5-11H,12-17H2,1-4H3,(H2,27,28,29,31)
InChIKeyOHKNWJFNOMOWKE-UHFFFAOYSA-N
XLogP4.48
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.02
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[N-(3-chloro-2-methylphenyl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]benzamide?
The IUPAC name of 4-tert-butyl-N-[N-(3-chloro-2-methylphenyl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]benzamide (CID 50820069) is 4-tert-butyl-N-[N-(3-chloro-2-methylphenyl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[N-(3-chloro-2-methylphenyl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[N-(3-chloro-2-methylphenyl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]benzamide is Cc1c(Cl)cccc1N/C(=N/CCN1CCOCC1)NC(=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 4-tert-butyl-N-[N-(3-chloro-2-methylphenyl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]benzamide?
The InChIKey is OHKNWJFNOMOWKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33ClN4O2/c1-18-21(26)6-5-7-22(18)28-24(27-12-13-30-14-16-32-17-15-30)29-23(31)19-8-10-20(11-9-19)25(2,3)4/h5-11H,12-17H2,1-4H3,(H2,27,28,29,31).
What are the key properties of 4-tert-butyl-N-[N-(3-chloro-2-methylphenyl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]benzamide?
4-tert-butyl-N-[N-(3-chloro-2-methylphenyl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]benzamide has a molecular weight of 457.02 g/mol, XLogP of 4.48, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[N-(3-chloro-2-methylphenyl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]benzamide is sourced from PubChem (CID 50820069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).