2-[2-[(4-tert-butylphenyl)methylamino]phenyl]-2-imino-N-(4-piperidin-1-ylphenyl)acetamide

C30H36N4O — CID 143870865

IUPAC2-[2-[(4-tert-butylphenyl)methylamino]phenyl]-2-imino-N-(4-piperidin-1-ylphenyl)acetamide
SMILES[H]/N=C(\C(=O)Nc1ccc(N2CCCCC2)cc1)c1ccccc1NCc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C30H36N4O/c1-30(2,3)23-13-11-22(12-14-23)21-32-27-10-6-5-9-26(27)28(31)29(35)33-24-15-17-25(18-16-24)34-19-7-4-8-20-34/h5-6,9-18,31-32H,4,7-8,19-21H2,1-3H3,(H,33,35)/b31-28-
InChIKeyORSSCQKUMCVTTI-PNOGMODKSA-N
MW468.65 g/mol
LogP6.59
Rot. Bonds7

About 2-[2-[(4-tert-butylphenyl)methylamino]phenyl]-2-imino-N-(4-piperidin-1-ylphenyl)acetamide

2-[2-[(4-tert-butylphenyl)methylamino]phenyl]-2-imino-N-(4-piperidin-1-ylphenyl)acetamide (PubChem CID 143870865) has the molecular formula C30H36N4O and a molecular weight of 468.65 g/mol. Its IUPAC name is 2-[2-[(4-tert-butylphenyl)methylamino]phenyl]-2-imino-N-(4-piperidin-1-ylphenyl)acetamide.

Molecular Properties

Compound Name2-[2-[(4-tert-butylphenyl)methylamino]phenyl]-2-imino-N-(4-piperidin-1-ylphenyl)acetamide
PubChem CID143870865
Molecular FormulaC30H36N4O
Molecular Weight468.65 g/mol
Exact Mass468.29
IUPAC Name2-[2-[(4-tert-butylphenyl)methylamino]phenyl]-2-imino-N-(4-piperidin-1-ylphenyl)acetamide
SMILES[H]/N=C(\C(=O)Nc1ccc(N2CCCCC2)cc1)c1ccccc1NCc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C30H36N4O/c1-30(2,3)23-13-11-22(12-14-23)21-32-27-10-6-5-9-26(27)28(31)29(35)33-24-15-17-25(18-16-24)34-19-7-4-8-20-34/h5-6,9-18,31-32H,4,7-8,19-21H2,1-3H3,(H,33,35)/b31-28-
InChIKeyORSSCQKUMCVTTI-PNOGMODKSA-N
XLogP6.59
TPSA68.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.65
LogP ≤ 56.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-imino-2-[2-[(4-methylsulfanylphenyl)methylamino]phenyl]-N-(4-piperidin-1-ylphenyl)acetamide
CID 143870903
N-[4-(2-aminooxiran-2-yl)phenyl]-2-imino-2-[2-[[4-(morpholine-4-carbonyl)phenyl]methylamino]phenyl]acetamide
CID 163486986
4-tert-butyl-N-(4-piperidin-1-ylphenyl)benzamide
CID 682745
2-methyl-N-[(4-pyrrolidin-1-ylphenyl)methyl]aniline
CID 43766097
2-methoxy-N-[(4-pyrrolidin-1-ylphenyl)methyl]aniline
CID 43757794
methyl 2-[[2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl]amino]benzoate
CID 55434513
N-[(4-chlorophenyl)methyl]-N'-(4-piperidin-1-ylphenyl)oxamide
CID 108507754
3-hydroxy-3-phenyl-N-(4-piperidin-1-ylphenyl)butanamide
CID 110024262
N-(4-tert-butylphenyl)-5-piperidin-1-ylpyridine-2-carboxamide
CID 109182819
[2-[(4-pyrrolidin-1-ylphenyl)methylamino]phenyl]methanol
CID 43790512
methyl 2-[[3-oxo-3-(4-piperidin-1-ylanilino)propanoyl]amino]benzoate
CID 108956300
6-(benzylamino)-N-(4-pyrrolidin-1-ylphenyl)pyridazine-3-carboxamide
CID 109117802

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-tert-butylphenyl)methylamino]phenyl]-2-imino-N-(4-piperidin-1-ylphenyl)acetamide?
The IUPAC name of 2-[2-[(4-tert-butylphenyl)methylamino]phenyl]-2-imino-N-(4-piperidin-1-ylphenyl)acetamide (CID 143870865) is 2-[2-[(4-tert-butylphenyl)methylamino]phenyl]-2-imino-N-(4-piperidin-1-ylphenyl)acetamide.
What is the SMILES notation for 2-[2-[(4-tert-butylphenyl)methylamino]phenyl]-2-imino-N-(4-piperidin-1-ylphenyl)acetamide?
The canonical SMILES for 2-[2-[(4-tert-butylphenyl)methylamino]phenyl]-2-imino-N-(4-piperidin-1-ylphenyl)acetamide is [H]/N=C(\C(=O)Nc1ccc(N2CCCCC2)cc1)c1ccccc1NCc1ccc(C(C)(C)C)cc1.
What is the InChIKey of 2-[2-[(4-tert-butylphenyl)methylamino]phenyl]-2-imino-N-(4-piperidin-1-ylphenyl)acetamide?
The InChIKey is ORSSCQKUMCVTTI-PNOGMODKSA-N. The full InChI is InChI=1S/C30H36N4O/c1-30(2,3)23-13-11-22(12-14-23)21-32-27-10-6-5-9-26(27)28(31)29(35)33-24-15-17-25(18-16-24)34-19-7-4-8-20-34/h5-6,9-18,31-32H,4,7-8,19-21H2,1-3H3,(H,33,35)/b31-28-.
What are the key properties of 2-[2-[(4-tert-butylphenyl)methylamino]phenyl]-2-imino-N-(4-piperidin-1-ylphenyl)acetamide?
2-[2-[(4-tert-butylphenyl)methylamino]phenyl]-2-imino-N-(4-piperidin-1-ylphenyl)acetamide has a molecular weight of 468.65 g/mol, XLogP of 6.59, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-tert-butylphenyl)methylamino]phenyl]-2-imino-N-(4-piperidin-1-ylphenyl)acetamide is sourced from PubChem (CID 143870865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).