N-[4-[3-[4-[N-[(3,5-dimethoxyphenyl)methylcarbamoyl]-4-methoxyanilino]piperidin-1-yl]propoxy]phenyl]acetamide

C33H42N4O6 — CID 12050257

IUPACN-[4-[3-[4-[N-[(3,5-dimethoxyphenyl)methylcarbamoyl]-4-methoxyanilino]piperidin-1-yl]propoxy]phenyl]acetamide
SMILESCOc1ccc(N(C(=O)NCc2cc(OC)cc(OC)c2)C2CCN(CCCOc3ccc(NC(C)=O)cc3)CC2)cc1
InChIInChI=1S/C33H42N4O6/c1-24(38)35-26-6-10-30(11-7-26)43-19-5-16-36-17-14-28(15-18-36)37(27-8-12-29(40-2)13-9-27)33(39)34-23-25-20-31(41-3)22-32(21-25)42-4/h6-13,20-22,28H,5,14-19,23H2,1-4H3,(H,34,39)(H,35,38)
InChIKeyCTFNIVPUDTZWDU-UHFFFAOYSA-N
MW590.72 g/mol
LogP5.32
Rot. Bonds13

About N-[4-[3-[4-[N-[(3,5-dimethoxyphenyl)methylcarbamoyl]-4-methoxyanilino]piperidin-1-yl]propoxy]phenyl]acetamide

N-[4-[3-[4-[N-[(3,5-dimethoxyphenyl)methylcarbamoyl]-4-methoxyanilino]piperidin-1-yl]propoxy]phenyl]acetamide (PubChem CID 12050257) has the molecular formula C33H42N4O6 and a molecular weight of 590.72 g/mol. Its IUPAC name is N-[4-[3-[4-[N-[(3,5-dimethoxyphenyl)methylcarbamoyl]-4-methoxyanilino]piperidin-1-yl]propoxy]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[3-[4-[N-[(3,5-dimethoxyphenyl)methylcarbamoyl]-4-methoxyanilino]piperidin-1-yl]propoxy]phenyl]acetamide
PubChem CID12050257
Molecular FormulaC33H42N4O6
Molecular Weight590.72 g/mol
Exact Mass590.31
IUPAC NameN-[4-[3-[4-[N-[(3,5-dimethoxyphenyl)methylcarbamoyl]-4-methoxyanilino]piperidin-1-yl]propoxy]phenyl]acetamide
SMILESCOc1ccc(N(C(=O)NCc2cc(OC)cc(OC)c2)C2CCN(CCCOc3ccc(NC(C)=O)cc3)CC2)cc1
InChIInChI=1S/C33H42N4O6/c1-24(38)35-26-6-10-30(11-7-26)43-19-5-16-36-17-14-28(15-18-36)37(27-8-12-29(40-2)13-9-27)33(39)34-23-25-20-31(41-3)22-32(21-25)42-4/h6-13,20-22,28H,5,14-19,23H2,1-4H3,(H,34,39)(H,35,38)
InChIKeyCTFNIVPUDTZWDU-UHFFFAOYSA-N
XLogP5.32
TPSA101.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.72
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[3-[4-[bis(4-fluorophenyl)methyl]piperidin-1-yl]propoxy]phenyl]acetamide
CID 14407113
1-[(3,5-dimethoxyphenyl)methyl]-3-(4-methoxyphenyl)urea
CID 23795256
1-(4-bromophenyl)-1-(1-cyclopentylpiperidin-4-yl)-3-[(4-methoxyphenyl)methyl]urea
CID 46884425
methyl N-(4-acetamidophenyl)-N-cyclopropylcarbamate
CID 113095123
N-(4-acetamidophenyl)-2-(4-chlorophenoxy)-N-cyclopropylacetamide
CID 113095100
N-(4-ethoxyphenyl)-2-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]acetamide
CID 9259318
N-[4-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]phenyl]acetamide
CID 15391752
N-[4-[3-[4-(2-fluorophenyl)piperazin-1-yl]propoxy]phenyl]acetamide
CID 91937741
2-methyl-N-[4-[3-(4-methylpiperidin-1-yl)propoxy]phenyl]-2-propoxypropanamide
CID 100736524
N-(4-acetamidophenyl)-N-cyclopropyl-2-phenoxyacetamide
CID 113095099
2-cyclopropyl-2-methoxy-N-[4-(3-morpholin-4-ylpropoxy)phenyl]propanamide
CID 133246232
formic acid;3-[[4-(2-methoxyethoxy)phenyl]methyl]-1-methyl-1-(1-methylpyrrolidin-3-yl)urea
CID 154909433

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-[4-[N-[(3,5-dimethoxyphenyl)methylcarbamoyl]-4-methoxyanilino]piperidin-1-yl]propoxy]phenyl]acetamide?
The IUPAC name of N-[4-[3-[4-[N-[(3,5-dimethoxyphenyl)methylcarbamoyl]-4-methoxyanilino]piperidin-1-yl]propoxy]phenyl]acetamide (CID 12050257) is N-[4-[3-[4-[N-[(3,5-dimethoxyphenyl)methylcarbamoyl]-4-methoxyanilino]piperidin-1-yl]propoxy]phenyl]acetamide.
What is the SMILES notation for N-[4-[3-[4-[N-[(3,5-dimethoxyphenyl)methylcarbamoyl]-4-methoxyanilino]piperidin-1-yl]propoxy]phenyl]acetamide?
The canonical SMILES for N-[4-[3-[4-[N-[(3,5-dimethoxyphenyl)methylcarbamoyl]-4-methoxyanilino]piperidin-1-yl]propoxy]phenyl]acetamide is COc1ccc(N(C(=O)NCc2cc(OC)cc(OC)c2)C2CCN(CCCOc3ccc(NC(C)=O)cc3)CC2)cc1.
What is the InChIKey of N-[4-[3-[4-[N-[(3,5-dimethoxyphenyl)methylcarbamoyl]-4-methoxyanilino]piperidin-1-yl]propoxy]phenyl]acetamide?
The InChIKey is CTFNIVPUDTZWDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42N4O6/c1-24(38)35-26-6-10-30(11-7-26)43-19-5-16-36-17-14-28(15-18-36)37(27-8-12-29(40-2)13-9-27)33(39)34-23-25-20-31(41-3)22-32(21-25)42-4/h6-13,20-22,28H,5,14-19,23H2,1-4H3,(H,34,39)(H,35,38).
What are the key properties of N-[4-[3-[4-[N-[(3,5-dimethoxyphenyl)methylcarbamoyl]-4-methoxyanilino]piperidin-1-yl]propoxy]phenyl]acetamide?
N-[4-[3-[4-[N-[(3,5-dimethoxyphenyl)methylcarbamoyl]-4-methoxyanilino]piperidin-1-yl]propoxy]phenyl]acetamide has a molecular weight of 590.72 g/mol, XLogP of 5.32, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-[4-[N-[(3,5-dimethoxyphenyl)methylcarbamoyl]-4-methoxyanilino]piperidin-1-yl]propoxy]phenyl]acetamide is sourced from PubChem (CID 12050257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).