N-[1-[4-[cyclobutanecarbonyl-(4,6-diethoxypyrimidin-5-yl)amino]butyl]piperidin-4-yl]-2-(3,5-dimethoxyphenyl)benzamide

C37H49N5O6 — CID 139949221

IUPACN-[1-[4-[cyclobutanecarbonyl-(4,6-diethoxypyrimidin-5-yl)amino]butyl]piperidin-4-yl]-2-(3,5-dimethoxyphenyl)benzamide
SMILESCCOc1ncnc(OCC)c1N(CCCCN1CCC(NC(=O)c2ccccc2-c2cc(OC)cc(OC)c2)CC1)C(=O)C1CCC1
InChIInChI=1S/C37H49N5O6/c1-5-47-35-33(36(48-6-2)39-25-38-35)42(37(44)26-12-11-13-26)19-10-9-18-41-20-16-28(17-21-41)40-34(43)32-15-8-7-14-31(32)27-22-29(45-3)24-30(23-27)46-4/h7-8,14-15,22-26,28H,5-6,9-13,16-21H2,1-4H3,(H,40,43)
InChIKeyVADNBIKSJUWENI-UHFFFAOYSA-N
MW659.83 g/mol
LogP5.77
Rot. Bonds16

About N-[1-[4-[cyclobutanecarbonyl-(4,6-diethoxypyrimidin-5-yl)amino]butyl]piperidin-4-yl]-2-(3,5-dimethoxyphenyl)benzamide

N-[1-[4-[cyclobutanecarbonyl-(4,6-diethoxypyrimidin-5-yl)amino]butyl]piperidin-4-yl]-2-(3,5-dimethoxyphenyl)benzamide (PubChem CID 139949221) has the molecular formula C37H49N5O6 and a molecular weight of 659.83 g/mol. Its IUPAC name is N-[1-[4-[cyclobutanecarbonyl-(4,6-diethoxypyrimidin-5-yl)amino]butyl]piperidin-4-yl]-2-(3,5-dimethoxyphenyl)benzamide.

Molecular Properties

Compound NameN-[1-[4-[cyclobutanecarbonyl-(4,6-diethoxypyrimidin-5-yl)amino]butyl]piperidin-4-yl]-2-(3,5-dimethoxyphenyl)benzamide
PubChem CID139949221
Molecular FormulaC37H49N5O6
Molecular Weight659.83 g/mol
Exact Mass659.37
IUPAC NameN-[1-[4-[cyclobutanecarbonyl-(4,6-diethoxypyrimidin-5-yl)amino]butyl]piperidin-4-yl]-2-(3,5-dimethoxyphenyl)benzamide
SMILESCCOc1ncnc(OCC)c1N(CCCCN1CCC(NC(=O)c2ccccc2-c2cc(OC)cc(OC)c2)CC1)C(=O)C1CCC1
InChIInChI=1S/C37H49N5O6/c1-5-47-35-33(36(48-6-2)39-25-38-35)42(37(44)26-12-11-13-26)19-10-9-18-41-20-16-28(17-21-41)40-34(43)32-15-8-7-14-31(32)27-22-29(45-3)24-30(23-27)46-4/h7-8,14-15,22-26,28H,5-6,9-13,16-21H2,1-4H3,(H,40,43)
InChIKeyVADNBIKSJUWENI-UHFFFAOYSA-N
XLogP5.77
TPSA115.35 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.83
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N-[(3S)-1-[4-[cyclobutanecarbonyl-(4,6-diethoxypyrimidin-5-yl)amino]butyl]pyrrolidin-3-yl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 139949210
N-[1-[4-[(4,6-diethoxypyrimidin-5-yl)-(2,2-difluoroacetyl)amino]butyl]piperidin-4-yl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 139949063
N-[1-[4-[N-(cyclobutanecarbonyl)-2,6-bis(ethylsulfanyl)anilino]butyl]piperidin-4-yl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 139949151
methyl 6-[4-[[2-(3-chlorophenyl)benzoyl]amino]piperidin-1-yl]-3-ethyl-3-phenylhexanoate
CID 22995732
3,5-dimethoxy-N-(1-propylpiperidin-4-yl)benzamide
CID 17250187
N-[1-[4-(2,6-diethoxyanilino)butyl]piperidin-4-yl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 139949097
methyl 3-ethyl-3-phenyl-7-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]heptanoate
CID 22995521
2-hydroxy-5-methoxy-N-(1-propylpiperidin-4-yl)benzamide
CID 60712481
N-[1-[2-(2-ethoxyphenoxy)acetyl]piperidin-4-yl]-3,5-dimethoxybenzamide
CID 108550593
propan-2-yl 3-ethyl-6-[4-[[2-(3-methylphenyl)benzoyl]amino]piperidin-1-yl]-3-phenylhexanoate
CID 22995548
methyl 3-ethyl-3-(4-fluorophenyl)-6-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]hexanoate
CID 22995602
2-fluoro-4-methoxy-N-(1-propylpiperidin-4-yl)benzamide
CID 103603316

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[cyclobutanecarbonyl-(4,6-diethoxypyrimidin-5-yl)amino]butyl]piperidin-4-yl]-2-(3,5-dimethoxyphenyl)benzamide?
The IUPAC name of N-[1-[4-[cyclobutanecarbonyl-(4,6-diethoxypyrimidin-5-yl)amino]butyl]piperidin-4-yl]-2-(3,5-dimethoxyphenyl)benzamide (CID 139949221) is N-[1-[4-[cyclobutanecarbonyl-(4,6-diethoxypyrimidin-5-yl)amino]butyl]piperidin-4-yl]-2-(3,5-dimethoxyphenyl)benzamide.
What is the SMILES notation for N-[1-[4-[cyclobutanecarbonyl-(4,6-diethoxypyrimidin-5-yl)amino]butyl]piperidin-4-yl]-2-(3,5-dimethoxyphenyl)benzamide?
The canonical SMILES for N-[1-[4-[cyclobutanecarbonyl-(4,6-diethoxypyrimidin-5-yl)amino]butyl]piperidin-4-yl]-2-(3,5-dimethoxyphenyl)benzamide is CCOc1ncnc(OCC)c1N(CCCCN1CCC(NC(=O)c2ccccc2-c2cc(OC)cc(OC)c2)CC1)C(=O)C1CCC1.
What is the InChIKey of N-[1-[4-[cyclobutanecarbonyl-(4,6-diethoxypyrimidin-5-yl)amino]butyl]piperidin-4-yl]-2-(3,5-dimethoxyphenyl)benzamide?
The InChIKey is VADNBIKSJUWENI-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H49N5O6/c1-5-47-35-33(36(48-6-2)39-25-38-35)42(37(44)26-12-11-13-26)19-10-9-18-41-20-16-28(17-21-41)40-34(43)32-15-8-7-14-31(32)27-22-29(45-3)24-30(23-27)46-4/h7-8,14-15,22-26,28H,5-6,9-13,16-21H2,1-4H3,(H,40,43).
What are the key properties of N-[1-[4-[cyclobutanecarbonyl-(4,6-diethoxypyrimidin-5-yl)amino]butyl]piperidin-4-yl]-2-(3,5-dimethoxyphenyl)benzamide?
N-[1-[4-[cyclobutanecarbonyl-(4,6-diethoxypyrimidin-5-yl)amino]butyl]piperidin-4-yl]-2-(3,5-dimethoxyphenyl)benzamide has a molecular weight of 659.83 g/mol, XLogP of 5.77, 16 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-[cyclobutanecarbonyl-(4,6-diethoxypyrimidin-5-yl)amino]butyl]piperidin-4-yl]-2-(3,5-dimethoxyphenyl)benzamide is sourced from PubChem (CID 139949221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).