2-[3-(3-chlorophenoxy)propyl-methylamino]-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide

C23H27ClN4O2 — CID 60517240

IUPAC2-[3-(3-chlorophenoxy)propyl-methylamino]-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide
SMILESCc1nn(-c2ccccc2)c(C)c1NC(=O)CN(C)CCCOc1cccc(Cl)c1
InChIInChI=1S/C23H27ClN4O2/c1-17-23(18(2)28(26-17)20-10-5-4-6-11-20)25-22(29)16-27(3)13-8-14-30-21-12-7-9-19(24)15-21/h4-7,9-12,15H,8,13-14,16H2,1-3H3,(H,25,29)
InChIKeyUDIVADXFVSHLHN-UHFFFAOYSA-N
MW426.95 g/mol
LogP4.48
Rot. Bonds9

About 2-[3-(3-chlorophenoxy)propyl-methylamino]-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide

2-[3-(3-chlorophenoxy)propyl-methylamino]-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide (PubChem CID 60517240) has the molecular formula C23H27ClN4O2 and a molecular weight of 426.95 g/mol. Its IUPAC name is 2-[3-(3-chlorophenoxy)propyl-methylamino]-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide.

Molecular Properties

Compound Name2-[3-(3-chlorophenoxy)propyl-methylamino]-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide
PubChem CID60517240
Molecular FormulaC23H27ClN4O2
Molecular Weight426.95 g/mol
Exact Mass426.18
IUPAC Name2-[3-(3-chlorophenoxy)propyl-methylamino]-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide
SMILESCc1nn(-c2ccccc2)c(C)c1NC(=O)CN(C)CCCOc1cccc(Cl)c1
InChIInChI=1S/C23H27ClN4O2/c1-17-23(18(2)28(26-17)20-10-5-4-6-11-20)25-22(29)16-27(3)13-8-14-30-21-12-7-9-19(24)15-21/h4-7,9-12,15H,8,13-14,16H2,1-3H3,(H,25,29)
InChIKeyUDIVADXFVSHLHN-UHFFFAOYSA-N
XLogP4.48
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.95
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(2-chlorophenoxy)ethyl-methylamino]-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide
CID 26430816
2-[[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl]-methylamino]-N-methylacetamide
CID 78826187
N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-[methyl-[3-(2-methylphenoxy)propyl]amino]propanamide
CID 55869748
2-[[2-(dimethylamino)-2-oxoethyl]-methylamino]-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide
CID 8712451
2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide
CID 32517550
N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-(N-methylanilino)acetamide
CID 8002339
2-[[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl]-methylamino]-N-propylacetamide
CID 9302735
2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide
CID 8583939
2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide
CID 9307551
2-[2-(3-chlorophenoxy)ethyl-methylamino]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 17448221
2-(2,4-dichlorophenoxy)-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide
CID 2469908
N-(2,6-dimethylphenyl)-2-[methyl-[3-(3-methylphenoxy)propyl]amino]acetamide
CID 8793773

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-chlorophenoxy)propyl-methylamino]-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide?
The IUPAC name of 2-[3-(3-chlorophenoxy)propyl-methylamino]-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide (CID 60517240) is 2-[3-(3-chlorophenoxy)propyl-methylamino]-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide.
What is the SMILES notation for 2-[3-(3-chlorophenoxy)propyl-methylamino]-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide?
The canonical SMILES for 2-[3-(3-chlorophenoxy)propyl-methylamino]-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide is Cc1nn(-c2ccccc2)c(C)c1NC(=O)CN(C)CCCOc1cccc(Cl)c1.
What is the InChIKey of 2-[3-(3-chlorophenoxy)propyl-methylamino]-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide?
The InChIKey is UDIVADXFVSHLHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN4O2/c1-17-23(18(2)28(26-17)20-10-5-4-6-11-20)25-22(29)16-27(3)13-8-14-30-21-12-7-9-19(24)15-21/h4-7,9-12,15H,8,13-14,16H2,1-3H3,(H,25,29).
What are the key properties of 2-[3-(3-chlorophenoxy)propyl-methylamino]-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide?
2-[3-(3-chlorophenoxy)propyl-methylamino]-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide has a molecular weight of 426.95 g/mol, XLogP of 4.48, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-chlorophenoxy)propyl-methylamino]-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide is sourced from PubChem (CID 60517240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).