N-[2-[2-(2-acetamidoethylamino)phenyl]pyrimidin-4-yl]-2-[4-(4-chlorophenoxy)piperidin-1-yl]acetamide

C27H31ClN6O3 — CID 174477880

IUPACN-[2-[2-(2-acetamidoethylamino)phenyl]pyrimidin-4-yl]-2-[4-(4-chlorophenoxy)piperidin-1-yl]acetamide
SMILESCC(=O)NCCNc1ccccc1-c1nccc(NC(=O)CN2CCC(Oc3ccc(Cl)cc3)CC2)n1
InChIInChI=1S/C27H31ClN6O3/c1-19(35)29-14-15-30-24-5-3-2-4-23(24)27-31-13-10-25(33-27)32-26(36)18-34-16-11-22(12-17-34)37-21-8-6-20(28)7-9-21/h2-10,13,22,30H,11-12,14-18H2,1H3,(H,29,35)(H,31,32,33,36)
InChIKeyDVQUJDWICGHCEM-UHFFFAOYSA-N
MW523.04 g/mol
LogP3.83
Rot. Bonds10

About N-[2-[2-(2-acetamidoethylamino)phenyl]pyrimidin-4-yl]-2-[4-(4-chlorophenoxy)piperidin-1-yl]acetamide

N-[2-[2-(2-acetamidoethylamino)phenyl]pyrimidin-4-yl]-2-[4-(4-chlorophenoxy)piperidin-1-yl]acetamide (PubChem CID 174477880) has the molecular formula C27H31ClN6O3 and a molecular weight of 523.04 g/mol. Its IUPAC name is N-[2-[2-(2-acetamidoethylamino)phenyl]pyrimidin-4-yl]-2-[4-(4-chlorophenoxy)piperidin-1-yl]acetamide.

Molecular Properties

Compound NameN-[2-[2-(2-acetamidoethylamino)phenyl]pyrimidin-4-yl]-2-[4-(4-chlorophenoxy)piperidin-1-yl]acetamide
PubChem CID174477880
Molecular FormulaC27H31ClN6O3
Molecular Weight523.04 g/mol
Exact Mass522.21
IUPAC NameN-[2-[2-(2-acetamidoethylamino)phenyl]pyrimidin-4-yl]-2-[4-(4-chlorophenoxy)piperidin-1-yl]acetamide
SMILESCC(=O)NCCNc1ccccc1-c1nccc(NC(=O)CN2CCC(Oc3ccc(Cl)cc3)CC2)n1
InChIInChI=1S/C27H31ClN6O3/c1-19(35)29-14-15-30-24-5-3-2-4-23(24)27-31-13-10-25(33-27)32-26(36)18-34-16-11-22(12-17-34)37-21-8-6-20(28)7-9-21/h2-10,13,22,30H,11-12,14-18H2,1H3,(H,29,35)(H,31,32,33,36)
InChIKeyDVQUJDWICGHCEM-UHFFFAOYSA-N
XLogP3.83
TPSA108.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.04
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[2-[2-(2-acetamidoethylamino)phenyl]pyrimidin-4-yl]-2-[4-(4-chlorophenoxy)piperidin-1-yl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-[2-(2-acetamidoethylamino)phenyl]pyrimidin-4-yl]-2-(4-phenoxypiperidin-1-yl)acetamide
CID 174477926
N-[2-[2-(2-acetamidoethylamino)phenyl]pyrimidin-4-yl]-2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]acetamide
CID 174464795
N-[2-[2-(2-acetamidoethylamino)phenyl]pyrimidin-4-yl]-2-[4-(2-phenylethyl)piperazin-1-yl]acetamide
CID 174477799
N-[2-[3-[4-(4-chlorophenoxy)piperidin-1-yl]-2-hydroxypropoxy]phenyl]acetamide
CID 10159022
N-[6-(2-acetamidoethylamino)-2-phenylpyrimidin-4-yl]-2-(4-phenylpiperidin-1-yl)acetamide
CID 22379084
N-(2-tert-butyl-5-methylpyrazol-3-yl)-2-(4-phenoxypiperidin-1-yl)acetamide
CID 47544876
N-[2-[3-[(3S)-3-(4-chlorophenoxy)pyrrolidin-1-yl]-3-hydroxypropoxy]phenyl]acetamide;hydrochloride
CID 174457672
N-[6-(2-acetamidoethylamino)-2-phenylpyrimidin-4-yl]-2-[4-(3,5-dichloro-4-pyridinyl)piperazin-1-yl]acetamide
CID 22378710
2-[4-(2-methoxyanilino)piperidin-1-yl]-N-pyridin-2-ylacetamide
CID 10735928
N-[5-[4-(4-chlorophenoxy)piperidine-1-carbonyl]-2-methylphenyl]acetamide
CID 166281479
N-[1-[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]piperidin-4-yl]benzamide
CID 16580767
N-[2-[(1S,2R,3R)-3-[4-(4-chlorophenoxy)piperidin-1-yl]-2-hydroxycyclopentyl]oxyphenyl]acetamide
CID 91554792

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(2-acetamidoethylamino)phenyl]pyrimidin-4-yl]-2-[4-(4-chlorophenoxy)piperidin-1-yl]acetamide?
The IUPAC name of N-[2-[2-(2-acetamidoethylamino)phenyl]pyrimidin-4-yl]-2-[4-(4-chlorophenoxy)piperidin-1-yl]acetamide (CID 174477880) is N-[2-[2-(2-acetamidoethylamino)phenyl]pyrimidin-4-yl]-2-[4-(4-chlorophenoxy)piperidin-1-yl]acetamide.
What is the SMILES notation for N-[2-[2-(2-acetamidoethylamino)phenyl]pyrimidin-4-yl]-2-[4-(4-chlorophenoxy)piperidin-1-yl]acetamide?
The canonical SMILES for N-[2-[2-(2-acetamidoethylamino)phenyl]pyrimidin-4-yl]-2-[4-(4-chlorophenoxy)piperidin-1-yl]acetamide is CC(=O)NCCNc1ccccc1-c1nccc(NC(=O)CN2CCC(Oc3ccc(Cl)cc3)CC2)n1.
What is the InChIKey of N-[2-[2-(2-acetamidoethylamino)phenyl]pyrimidin-4-yl]-2-[4-(4-chlorophenoxy)piperidin-1-yl]acetamide?
The InChIKey is DVQUJDWICGHCEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClN6O3/c1-19(35)29-14-15-30-24-5-3-2-4-23(24)27-31-13-10-25(33-27)32-26(36)18-34-16-11-22(12-17-34)37-21-8-6-20(28)7-9-21/h2-10,13,22,30H,11-12,14-18H2,1H3,(H,29,35)(H,31,32,33,36).
What are the key properties of N-[2-[2-(2-acetamidoethylamino)phenyl]pyrimidin-4-yl]-2-[4-(4-chlorophenoxy)piperidin-1-yl]acetamide?
N-[2-[2-(2-acetamidoethylamino)phenyl]pyrimidin-4-yl]-2-[4-(4-chlorophenoxy)piperidin-1-yl]acetamide has a molecular weight of 523.04 g/mol, XLogP of 3.83, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(2-acetamidoethylamino)phenyl]pyrimidin-4-yl]-2-[4-(4-chlorophenoxy)piperidin-1-yl]acetamide is sourced from PubChem (CID 174477880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).