N-[3-[1-[[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl]-methylamino]ethyl]phenyl]benzamide

C29H31N5O2 — CID 46688160

IUPACN-[3-[1-[[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl]-methylamino]ethyl]phenyl]benzamide
SMILESCc1nn(-c2ccccc2)c(C)c1NC(=O)CN(C)C(C)c1cccc(NC(=O)c2ccccc2)c1
InChIInChI=1S/C29H31N5O2/c1-20-28(22(3)34(32-20)26-16-9-6-10-17-26)31-27(35)19-33(4)21(2)24-14-11-15-25(18-24)30-29(36)23-12-7-5-8-13-23/h5-18,21H,19H2,1-4H3,(H,30,36)(H,31,35)
InChIKeyQVXSEBIPIBTNIT-UHFFFAOYSA-N
MW481.60 g/mol
LogP5.37
Rot. Bonds8

About N-[3-[1-[[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl]-methylamino]ethyl]phenyl]benzamide

N-[3-[1-[[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl]-methylamino]ethyl]phenyl]benzamide (PubChem CID 46688160) has the molecular formula C29H31N5O2 and a molecular weight of 481.60 g/mol. Its IUPAC name is N-[3-[1-[[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl]-methylamino]ethyl]phenyl]benzamide.

Molecular Properties

Compound NameN-[3-[1-[[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl]-methylamino]ethyl]phenyl]benzamide
PubChem CID46688160
Molecular FormulaC29H31N5O2
Molecular Weight481.60 g/mol
Exact Mass481.25
IUPAC NameN-[3-[1-[[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl]-methylamino]ethyl]phenyl]benzamide
SMILESCc1nn(-c2ccccc2)c(C)c1NC(=O)CN(C)C(C)c1cccc(NC(=O)c2ccccc2)c1
InChIInChI=1S/C29H31N5O2/c1-20-28(22(3)34(32-20)26-16-9-6-10-17-26)31-27(35)19-33(4)21(2)24-14-11-15-25(18-24)30-29(36)23-12-7-5-8-13-23/h5-18,21H,19H2,1-4H3,(H,30,36)(H,31,35)
InChIKeyQVXSEBIPIBTNIT-UHFFFAOYSA-N
XLogP5.37
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.60
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-3-(propanoylamino)benzamide
CID 21369239
N-[3-[1-[[2-(1-cyclopropylethylamino)-2-oxoethyl]-methylamino]ethyl]phenyl]benzamide
CID 43065532
N-[3-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-3-oxo-1-phenylpropyl]benzamide
CID 16575195
ethyl 4-[2-[1-(3-benzamidophenyl)ethyl-methylamino]acetyl]piperazine-1-carboxylate
CID 46688232
N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-(N-methylanilino)acetamide
CID 8002339
N-[3-[1-[methyl-[3-[(5-methyl-1,2-oxazol-3-yl)amino]-3-oxopropyl]amino]ethyl]phenyl]benzamide
CID 46515509
2-[[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl]-methylamino]-N-methylacetamide
CID 78826187
methyl 3-[[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl]amino]benzoate
CID 34067313
2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-(3-propan-2-ylphenyl)acetamide
CID 9226832
N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-(3-methylanilino)acetamide
CID 78792945
2-[[2-(dimethylamino)-2-oxoethyl]-methylamino]-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide
CID 8712451
2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide
CID 9307551

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl]-methylamino]ethyl]phenyl]benzamide?
The IUPAC name of N-[3-[1-[[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl]-methylamino]ethyl]phenyl]benzamide (CID 46688160) is N-[3-[1-[[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl]-methylamino]ethyl]phenyl]benzamide.
What is the SMILES notation for N-[3-[1-[[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl]-methylamino]ethyl]phenyl]benzamide?
The canonical SMILES for N-[3-[1-[[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl]-methylamino]ethyl]phenyl]benzamide is Cc1nn(-c2ccccc2)c(C)c1NC(=O)CN(C)C(C)c1cccc(NC(=O)c2ccccc2)c1.
What is the InChIKey of N-[3-[1-[[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl]-methylamino]ethyl]phenyl]benzamide?
The InChIKey is QVXSEBIPIBTNIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5O2/c1-20-28(22(3)34(32-20)26-16-9-6-10-17-26)31-27(35)19-33(4)21(2)24-14-11-15-25(18-24)30-29(36)23-12-7-5-8-13-23/h5-18,21H,19H2,1-4H3,(H,30,36)(H,31,35).
What are the key properties of N-[3-[1-[[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl]-methylamino]ethyl]phenyl]benzamide?
N-[3-[1-[[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl]-methylamino]ethyl]phenyl]benzamide has a molecular weight of 481.60 g/mol, XLogP of 5.37, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-[[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl]-methylamino]ethyl]phenyl]benzamide is sourced from PubChem (CID 46688160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).