4-(morpholin-4-ylmethyl)-N-[N-(3-propan-2-ylphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide

C28H33N5O2 — CID 50773262

IUPAC4-(morpholin-4-ylmethyl)-N-[N-(3-propan-2-ylphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide
SMILESCC(C)c1cccc(N/C(=N/Cc2ccncc2)NC(=O)c2ccc(CN3CCOCC3)cc2)c1
InChIInChI=1S/C28H33N5O2/c1-21(2)25-4-3-5-26(18-25)31-28(30-19-22-10-12-29-13-11-22)32-27(34)24-8-6-23(7-9-24)20-33-14-16-35-17-15-33/h3-13,18,21H,14-17,19-20H2,1-2H3,(H2,30,31,32,34)
InChIKeyBXLWPJOUHNKTLD-UHFFFAOYSA-N
MW471.61 g/mol
LogP4.44
Rot. Bonds7

About 4-(morpholin-4-ylmethyl)-N-[N-(3-propan-2-ylphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide

4-(morpholin-4-ylmethyl)-N-[N-(3-propan-2-ylphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide (PubChem CID 50773262) has the molecular formula C28H33N5O2 and a molecular weight of 471.61 g/mol. Its IUPAC name is 4-(morpholin-4-ylmethyl)-N-[N-(3-propan-2-ylphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide.

Molecular Properties

Compound Name4-(morpholin-4-ylmethyl)-N-[N-(3-propan-2-ylphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide
PubChem CID50773262
Molecular FormulaC28H33N5O2
Molecular Weight471.61 g/mol
Exact Mass471.26
IUPAC Name4-(morpholin-4-ylmethyl)-N-[N-(3-propan-2-ylphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide
SMILESCC(C)c1cccc(N/C(=N/Cc2ccncc2)NC(=O)c2ccc(CN3CCOCC3)cc2)c1
InChIInChI=1S/C28H33N5O2/c1-21(2)25-4-3-5-26(18-25)31-28(30-19-22-10-12-29-13-11-22)32-27(34)24-8-6-23(7-9-24)20-33-14-16-35-17-15-33/h3-13,18,21H,14-17,19-20H2,1-2H3,(H2,30,31,32,34)
InChIKeyBXLWPJOUHNKTLD-UHFFFAOYSA-N
XLogP4.44
TPSA78.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.61
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3,5-dimethyl-N-[N-(3-propan-2-ylphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide
CID 50773195
3-methyl-N-[N-(3-propan-2-ylphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide
CID 50773147
4-methyl-N-[N'-(2-morpholin-4-ylethyl)-N-(3-propan-2-ylphenyl)carbamimidoyl]benzamide
CID 50819517
N-[N-(3-bromophenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]-4-chlorobenzamide
CID 50771102
4-ethyl-N-[N-(3-fluorophenyl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]benzamide
CID 50819647
N-(3-fluorophenyl)-4-(morpholin-4-ylmethyl)benzamide
CID 674229
methyl 3-[[N-(1,3-benzodioxole-5-carbonyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]amino]benzoate
CID 50771138
2-[(4-morpholin-4-ylphenyl)methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
CID 111063127
3-acetamido-N-[N-(3-methylphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide
CID 50773150
3,4-difluoro-N-[N-(3-fluorophenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide
CID 50773467
N-[4-(morpholin-4-ylmethyl)phenyl]-2-(3-propan-2-ylphenoxy)acetamide
CID 108730961
methyl 3-[[N-(4-fluorobenzoyl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]amino]benzoate
CID 50819477

Frequently Asked Questions

What is the IUPAC name of 4-(morpholin-4-ylmethyl)-N-[N-(3-propan-2-ylphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide?
The IUPAC name of 4-(morpholin-4-ylmethyl)-N-[N-(3-propan-2-ylphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide (CID 50773262) is 4-(morpholin-4-ylmethyl)-N-[N-(3-propan-2-ylphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide.
What is the SMILES notation for 4-(morpholin-4-ylmethyl)-N-[N-(3-propan-2-ylphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide?
The canonical SMILES for 4-(morpholin-4-ylmethyl)-N-[N-(3-propan-2-ylphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide is CC(C)c1cccc(N/C(=N/Cc2ccncc2)NC(=O)c2ccc(CN3CCOCC3)cc2)c1.
What is the InChIKey of 4-(morpholin-4-ylmethyl)-N-[N-(3-propan-2-ylphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide?
The InChIKey is BXLWPJOUHNKTLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O2/c1-21(2)25-4-3-5-26(18-25)31-28(30-19-22-10-12-29-13-11-22)32-27(34)24-8-6-23(7-9-24)20-33-14-16-35-17-15-33/h3-13,18,21H,14-17,19-20H2,1-2H3,(H2,30,31,32,34).
What are the key properties of 4-(morpholin-4-ylmethyl)-N-[N-(3-propan-2-ylphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide?
4-(morpholin-4-ylmethyl)-N-[N-(3-propan-2-ylphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide has a molecular weight of 471.61 g/mol, XLogP of 4.44, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(morpholin-4-ylmethyl)-N-[N-(3-propan-2-ylphenyl)-N'-(pyridin-4-ylmethyl)carbamimidoyl]benzamide is sourced from PubChem (CID 50773262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).