[2-(6-methylheptan-2-ylamino)-2-oxoethyl] 4-(pyrazol-1-ylmethyl)benzoate

C21H29N3O3 — CID 18158301

IUPAC[2-(6-methylheptan-2-ylamino)-2-oxoethyl] 4-(pyrazol-1-ylmethyl)benzoate
SMILESCC(C)CCCC(C)NC(=O)COC(=O)c1ccc(Cn2cccn2)cc1
InChIInChI=1S/C21H29N3O3/c1-16(2)6-4-7-17(3)23-20(25)15-27-21(26)19-10-8-18(9-11-19)14-24-13-5-12-22-24/h5,8-13,16-17H,4,6-7,14-15H2,1-3H3,(H,23,25)
InChIKeyBYZLCQDXFVVCRI-UHFFFAOYSA-N
MW371.48 g/mol
LogP3.42
Rot. Bonds10

About [2-(6-methylheptan-2-ylamino)-2-oxoethyl] 4-(pyrazol-1-ylmethyl)benzoate

[2-(6-methylheptan-2-ylamino)-2-oxoethyl] 4-(pyrazol-1-ylmethyl)benzoate (PubChem CID 18158301) has the molecular formula C21H29N3O3 and a molecular weight of 371.48 g/mol. Its IUPAC name is [2-(6-methylheptan-2-ylamino)-2-oxoethyl] 4-(pyrazol-1-ylmethyl)benzoate.

Molecular Properties

Compound Name[2-(6-methylheptan-2-ylamino)-2-oxoethyl] 4-(pyrazol-1-ylmethyl)benzoate
PubChem CID18158301
Molecular FormulaC21H29N3O3
Molecular Weight371.48 g/mol
Exact Mass371.22
IUPAC Name[2-(6-methylheptan-2-ylamino)-2-oxoethyl] 4-(pyrazol-1-ylmethyl)benzoate
SMILESCC(C)CCCC(C)NC(=O)COC(=O)c1ccc(Cn2cccn2)cc1
InChIInChI=1S/C21H29N3O3/c1-16(2)6-4-7-17(3)23-20(25)15-27-21(26)19-10-8-18(9-11-19)14-24-13-5-12-22-24/h5,8-13,16-17H,4,6-7,14-15H2,1-3H3,(H,23,25)
InChIKeyBYZLCQDXFVVCRI-UHFFFAOYSA-N
XLogP3.42
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(5-methylhexan-2-yl)-4-(pyrazol-1-ylmethyl)benzamide
CID 46688121
N-(2-methylpropyl)-4-(pyrazol-1-ylmethyl)benzamide
CID 18136496
[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 4-pyrrol-1-ylbenzoate
CID 40556660
[2-[[(2S)-6-methylheptan-2-yl]amino]-2-oxoethyl] 2,3-dimethylquinoxaline-6-carboxylate
CID 8628410
3-[[4-(pyrazol-1-ylmethyl)benzoyl]amino]butanoic acid
CID 119220723
[2-[[(2S)-6-methylheptan-2-yl]amino]-2-oxoethyl] 4-(2-oxopyrrolidin-1-yl)benzoate
CID 8581447
[2-(6-methylheptan-2-ylamino)-2-oxoethyl] 3-acetamidobenzoate
CID 17427387
[1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 4-(pyrazol-1-ylmethyl)benzoate
CID 55503441
[2-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl] 5-(pyrazol-1-ylmethyl)furan-2-carboxylate
CID 55646701
[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-(pyrazol-1-ylmethyl)benzoate
CID 18158295
[2-[2-(1,3-benzothiazol-2-yl)ethylamino]-2-oxoethyl] 4-(pyrazol-1-ylmethyl)benzoate
CID 24626792
[2-[(3-methyl-1-phenylbutyl)amino]-2-oxoethyl] 4-(1,2,4-triazol-1-ylmethyl)benzoate
CID 55503704

Frequently Asked Questions

What is the IUPAC name of [2-(6-methylheptan-2-ylamino)-2-oxoethyl] 4-(pyrazol-1-ylmethyl)benzoate?
The IUPAC name of [2-(6-methylheptan-2-ylamino)-2-oxoethyl] 4-(pyrazol-1-ylmethyl)benzoate (CID 18158301) is [2-(6-methylheptan-2-ylamino)-2-oxoethyl] 4-(pyrazol-1-ylmethyl)benzoate.
What is the SMILES notation for [2-(6-methylheptan-2-ylamino)-2-oxoethyl] 4-(pyrazol-1-ylmethyl)benzoate?
The canonical SMILES for [2-(6-methylheptan-2-ylamino)-2-oxoethyl] 4-(pyrazol-1-ylmethyl)benzoate is CC(C)CCCC(C)NC(=O)COC(=O)c1ccc(Cn2cccn2)cc1.
What is the InChIKey of [2-(6-methylheptan-2-ylamino)-2-oxoethyl] 4-(pyrazol-1-ylmethyl)benzoate?
The InChIKey is BYZLCQDXFVVCRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O3/c1-16(2)6-4-7-17(3)23-20(25)15-27-21(26)19-10-8-18(9-11-19)14-24-13-5-12-22-24/h5,8-13,16-17H,4,6-7,14-15H2,1-3H3,(H,23,25).
What are the key properties of [2-(6-methylheptan-2-ylamino)-2-oxoethyl] 4-(pyrazol-1-ylmethyl)benzoate?
[2-(6-methylheptan-2-ylamino)-2-oxoethyl] 4-(pyrazol-1-ylmethyl)benzoate has a molecular weight of 371.48 g/mol, XLogP of 3.42, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(6-methylheptan-2-ylamino)-2-oxoethyl] 4-(pyrazol-1-ylmethyl)benzoate is sourced from PubChem (CID 18158301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).