4-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]-N-[2-(3,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazol-5-yl]butanamide

C20H29Cl2N5O4 — CID 177062382

IUPAC4-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]-N-[2-(3,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazol-5-yl]butanamide
SMILESCC1CN(c2ccc(Cl)c(Cl)c2)N=C1NC(=O)CCCNC(=O)COCCOCCN
InChIInChI=1S/C20H29Cl2N5O4/c1-14-12-27(15-4-5-16(21)17(22)11-15)26-20(14)25-18(28)3-2-7-24-19(29)13-31-10-9-30-8-6-23/h4-5,11,14H,2-3,6-10,12-13,23H2,1H3,(H,24,29)(H,25,26,28)
InChIKeyHWKCKIPAQCSFMU-UHFFFAOYSA-N
MW474.39 g/mol
LogP1.77
Rot. Bonds12

About 4-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]-N-[2-(3,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazol-5-yl]butanamide

4-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]-N-[2-(3,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazol-5-yl]butanamide (PubChem CID 177062382) has the molecular formula C20H29Cl2N5O4 and a molecular weight of 474.39 g/mol. Its IUPAC name is 4-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]-N-[2-(3,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazol-5-yl]butanamide.

Molecular Properties

Compound Name4-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]-N-[2-(3,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazol-5-yl]butanamide
PubChem CID177062382
Molecular FormulaC20H29Cl2N5O4
Molecular Weight474.39 g/mol
Exact Mass473.16
IUPAC Name4-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]-N-[2-(3,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazol-5-yl]butanamide
SMILESCC1CN(c2ccc(Cl)c(Cl)c2)N=C1NC(=O)CCCNC(=O)COCCOCCN
InChIInChI=1S/C20H29Cl2N5O4/c1-14-12-27(15-4-5-16(21)17(22)11-15)26-20(14)25-18(28)3-2-7-24-19(29)13-31-10-9-30-8-6-23/h4-5,11,14H,2-3,6-10,12-13,23H2,1H3,(H,24,29)(H,25,26,28)
InChIKeyHWKCKIPAQCSFMU-UHFFFAOYSA-N
XLogP1.77
TPSA118.28 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.39
LogP ≤ 51.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]-N-[2-(3,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazol-5-yl]butanamide?
The IUPAC name of 4-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]-N-[2-(3,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazol-5-yl]butanamide (CID 177062382) is 4-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]-N-[2-(3,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazol-5-yl]butanamide.
What is the SMILES notation for 4-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]-N-[2-(3,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazol-5-yl]butanamide?
The canonical SMILES for 4-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]-N-[2-(3,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazol-5-yl]butanamide is CC1CN(c2ccc(Cl)c(Cl)c2)N=C1NC(=O)CCCNC(=O)COCCOCCN.
What is the InChIKey of 4-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]-N-[2-(3,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazol-5-yl]butanamide?
The InChIKey is HWKCKIPAQCSFMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29Cl2N5O4/c1-14-12-27(15-4-5-16(21)17(22)11-15)26-20(14)25-18(28)3-2-7-24-19(29)13-31-10-9-30-8-6-23/h4-5,11,14H,2-3,6-10,12-13,23H2,1H3,(H,24,29)(H,25,26,28).
What are the key properties of 4-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]-N-[2-(3,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazol-5-yl]butanamide?
4-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]-N-[2-(3,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazol-5-yl]butanamide has a molecular weight of 474.39 g/mol, XLogP of 1.77, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]-N-[2-(3,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazol-5-yl]butanamide is sourced from PubChem (CID 177062382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).