CID 177062228

C24H36BCl2N3O6 — CID 177062228

IUPAC—
SMILESCC.[B]C(=O)CCOCCOCCOCCOCCC(=O)NC1=NN(c2ccc(Cl)c(Cl)c2)CC1C
InChIInChI=1S/C22H30BCl2N3O6.C2H6/c1-16-15-28(17-2-3-18(24)19(25)14-17)27-22(16)26-21(30)5-7-32-9-11-34-13-12-33-10-8-31-6-4-20(23)29;1-2/h2-3,14,16H,4-13,15H2,1H3,(H,26,27,30);1-2H3
InChIKeyCJOPSSCKEBRVMC-UHFFFAOYSA-N
MW544.29 g/mol
LogP3.45
Rot. Bonds16

About CID 177062228

CID 177062228 (PubChem CID 177062228) has the molecular formula C24H36BCl2N3O6 and a molecular weight of 544.29 g/mol.

Molecular Properties

Compound NameCID 177062228
PubChem CID177062228
Molecular FormulaC24H36BCl2N3O6
Molecular Weight544.29 g/mol
Exact Mass543.21
IUPAC Name—
SMILESCC.[B]C(=O)CCOCCOCCOCCOCCC(=O)NC1=NN(c2ccc(Cl)c(Cl)c2)CC1C
InChIInChI=1S/C22H30BCl2N3O6.C2H6/c1-16-15-28(17-2-3-18(24)19(25)14-17)27-22(16)26-21(30)5-7-32-9-11-34-13-12-33-10-8-31-6-4-20(23)29;1-2/h2-3,14,16H,4-13,15H2,1H3,(H,26,27,30);1-2H3
InChIKeyCJOPSSCKEBRVMC-UHFFFAOYSA-N
XLogP3.45
TPSA98.69 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.29
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

CID 177061943
CID 177061943
4-[3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propanoylamino]-N-[2-(3,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazol-5-yl]butanamide
CID 177061927
4-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]-N-[2-(3,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazol-5-yl]butanamide
CID 177062382
N-[2-(3,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazol-5-yl]-4-formamidobutanamide;2-[2-[2-[2-ethoxyethyl(methyl)amino]ethoxy]ethoxy]ethanamine
CID 177062119
CID 177061767
CID 177061767
3-[2-[2-[2-[3-[[2-(3,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]propanoic acid
CID 177062315
3-[2-[2-[3-[[2-(3,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]propanoic acid
CID 177062058
N-[2-(3,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazol-5-yl]-4-[[2-[2-[4-[(4-iodopiperazin-1-yl)methyl]piperidin-1-yl]ethoxy]acetyl]amino]butanamide
CID 177062039
tert-butyl 4-[[4-(2-oxoethyl)piperazin-1-yl]methyl]piperidine-1-carboxylate;N-[2-(3,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazol-5-yl]-4-(methylamino)butanamide
CID 177062300
CID 177061894
CID 177061894
N-[2-(3,4-dichlorophenyl)-3,4-dihydropyrazol-5-yl]-5-methylheptanamide
CID 177135458
N-[2-[2-[2-[2-[amino-[(Z)-2-amino-6-[[(4S)-2-(3,4-dichlorophenyl)-4-methyl-3,4-dihydropyrazol-5-yl]amino]-6-oxohex-1-enyl]amino]ethoxy]ethoxy]ethoxy]ethyl]-3-methoxy-4-[3-[4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indol-2-yl]prop-2-ynylamino]benzamide
CID 171638661

Frequently Asked Questions

What is the IUPAC name of CID 177062228?
The IUPAC name of CID 177062228 (CID 177062228) is not available.
What is the SMILES notation for CID 177062228?
The canonical SMILES for CID 177062228 is CC.[B]C(=O)CCOCCOCCOCCOCCC(=O)NC1=NN(c2ccc(Cl)c(Cl)c2)CC1C.
What is the InChIKey of CID 177062228?
The InChIKey is CJOPSSCKEBRVMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30BCl2N3O6.C2H6/c1-16-15-28(17-2-3-18(24)19(25)14-17)27-22(16)26-21(30)5-7-32-9-11-34-13-12-33-10-8-31-6-4-20(23)29;1-2/h2-3,14,16H,4-13,15H2,1H3,(H,26,27,30);1-2H3.
What are the key properties of CID 177062228?
CID 177062228 has a molecular weight of 544.29 g/mol, XLogP of 3.45, 16 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 177062228 is sourced from PubChem (CID 177062228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).