N-[[1-[(4-tert-butylphenyl)methyl]piperidin-4-yl]methyl]-N-(4-morpholin-4-ylphenyl)-2-(oxan-4-yl)acetamide

C34H49N3O3 — CID 11635312

IUPACN-[[1-[(4-tert-butylphenyl)methyl]piperidin-4-yl]methyl]-N-(4-morpholin-4-ylphenyl)-2-(oxan-4-yl)acetamide
SMILESCC(C)(C)c1ccc(CN2CCC(CN(C(=O)CC3CCOCC3)c3ccc(N4CCOCC4)cc3)CC2)cc1
InChIInChI=1S/C34H49N3O3/c1-34(2,3)30-6-4-28(5-7-30)25-35-16-12-29(13-17-35)26-37(33(38)24-27-14-20-39-21-15-27)32-10-8-31(9-11-32)36-18-22-40-23-19-36/h4-11,27,29H,12-26H2,1-3H3
InChIKeyINJVLGLAOPXVBP-UHFFFAOYSA-N
MW547.78 g/mol
LogP5.88
Rot. Bonds8

About N-[[1-[(4-tert-butylphenyl)methyl]piperidin-4-yl]methyl]-N-(4-morpholin-4-ylphenyl)-2-(oxan-4-yl)acetamide

N-[[1-[(4-tert-butylphenyl)methyl]piperidin-4-yl]methyl]-N-(4-morpholin-4-ylphenyl)-2-(oxan-4-yl)acetamide (PubChem CID 11635312) has the molecular formula C34H49N3O3 and a molecular weight of 547.78 g/mol. Its IUPAC name is N-[[1-[(4-tert-butylphenyl)methyl]piperidin-4-yl]methyl]-N-(4-morpholin-4-ylphenyl)-2-(oxan-4-yl)acetamide.

Molecular Properties

Compound NameN-[[1-[(4-tert-butylphenyl)methyl]piperidin-4-yl]methyl]-N-(4-morpholin-4-ylphenyl)-2-(oxan-4-yl)acetamide
PubChem CID11635312
Molecular FormulaC34H49N3O3
Molecular Weight547.78 g/mol
Exact Mass547.38
IUPAC NameN-[[1-[(4-tert-butylphenyl)methyl]piperidin-4-yl]methyl]-N-(4-morpholin-4-ylphenyl)-2-(oxan-4-yl)acetamide
SMILESCC(C)(C)c1ccc(CN2CCC(CN(C(=O)CC3CCOCC3)c3ccc(N4CCOCC4)cc3)CC2)cc1
InChIInChI=1S/C34H49N3O3/c1-34(2,3)30-6-4-28(5-7-30)25-35-16-12-29(13-17-35)26-37(33(38)24-27-14-20-39-21-15-27)32-10-8-31(9-11-32)36-18-22-40-23-19-36/h4-11,27,29H,12-26H2,1-3H3
InChIKeyINJVLGLAOPXVBP-UHFFFAOYSA-N
XLogP5.88
TPSA45.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.78
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(3-fluoro-4-morpholin-4-ylphenyl)-2-(oxan-4-yl)-N-[[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methyl]acetamide
CID 11671453
N-[(1-benzylpiperidin-4-yl)methyl]-N-(6-morpholin-4-yl-3-pyridinyl)-2-(oxan-4-yl)acetamide
CID 69334741
N-[[1-[(4-ethylphenyl)methyl]piperidin-4-yl]methyl]-N-(3-fluoro-4-morpholin-4-ylphenyl)pentanamide
CID 11691757
[[1-[(4-tert-butylphenyl)methyl]piperidin-4-yl]methyl-(6-morpholin-4-yl-3-pyridinyl)amino]-(oxan-4-ylamino)methanol
CID 129267596
2-[1-[(4-methylphenyl)methyl]piperidin-4-yl]-1-morpholin-4-ylethanone
CID 175649098
benzyl N-[[1-[(4-ethylphenyl)methyl]piperidin-4-yl]methyl]-N-(3-fluoro-4-morpholin-4-ylphenyl)carbamate
CID 70334634
N-methyl-N-[[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methyl]oxolane-3-carboxamide
CID 172902079
1-benzyl-N-[(4-morpholin-4-ylphenyl)methyl]piperidine-4-carboxamide
CID 46774277
1-[(4-tert-butylphenyl)methyl]-1-methyl-3-[[4-(morpholin-4-ylmethyl)phenyl]methyl]urea
CID 30312063
1-[(4-chlorophenyl)methyl]-N-(4-morpholin-4-ylphenyl)piperidine-4-carboxamide
CID 100522699
2-[4-(morpholin-4-ylmethyl)phenyl]propan-2-amine
CID 82026958
4-(4-tert-butylphenyl)-1-[4-(morpholin-4-ylmethyl)piperidin-1-yl]butan-1-one
CID 110353819

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(4-tert-butylphenyl)methyl]piperidin-4-yl]methyl]-N-(4-morpholin-4-ylphenyl)-2-(oxan-4-yl)acetamide?
The IUPAC name of N-[[1-[(4-tert-butylphenyl)methyl]piperidin-4-yl]methyl]-N-(4-morpholin-4-ylphenyl)-2-(oxan-4-yl)acetamide (CID 11635312) is N-[[1-[(4-tert-butylphenyl)methyl]piperidin-4-yl]methyl]-N-(4-morpholin-4-ylphenyl)-2-(oxan-4-yl)acetamide.
What is the SMILES notation for N-[[1-[(4-tert-butylphenyl)methyl]piperidin-4-yl]methyl]-N-(4-morpholin-4-ylphenyl)-2-(oxan-4-yl)acetamide?
The canonical SMILES for N-[[1-[(4-tert-butylphenyl)methyl]piperidin-4-yl]methyl]-N-(4-morpholin-4-ylphenyl)-2-(oxan-4-yl)acetamide is CC(C)(C)c1ccc(CN2CCC(CN(C(=O)CC3CCOCC3)c3ccc(N4CCOCC4)cc3)CC2)cc1.
What is the InChIKey of N-[[1-[(4-tert-butylphenyl)methyl]piperidin-4-yl]methyl]-N-(4-morpholin-4-ylphenyl)-2-(oxan-4-yl)acetamide?
The InChIKey is INJVLGLAOPXVBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H49N3O3/c1-34(2,3)30-6-4-28(5-7-30)25-35-16-12-29(13-17-35)26-37(33(38)24-27-14-20-39-21-15-27)32-10-8-31(9-11-32)36-18-22-40-23-19-36/h4-11,27,29H,12-26H2,1-3H3.
What are the key properties of N-[[1-[(4-tert-butylphenyl)methyl]piperidin-4-yl]methyl]-N-(4-morpholin-4-ylphenyl)-2-(oxan-4-yl)acetamide?
N-[[1-[(4-tert-butylphenyl)methyl]piperidin-4-yl]methyl]-N-(4-morpholin-4-ylphenyl)-2-(oxan-4-yl)acetamide has a molecular weight of 547.78 g/mol, XLogP of 5.88, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(4-tert-butylphenyl)methyl]piperidin-4-yl]methyl]-N-(4-morpholin-4-ylphenyl)-2-(oxan-4-yl)acetamide is sourced from PubChem (CID 11635312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).