methyl 4-[[[1-(benzylamino)-1-oxopropan-2-yl]-prop-2-ynoylamino]methyl]benzoate

C22H22N2O4 — CID 166633612

IUPACmethyl 4-[[[1-(benzylamino)-1-oxopropan-2-yl]-prop-2-ynoylamino]methyl]benzoate
SMILESC#CC(=O)N(Cc1ccc(C(=O)OC)cc1)C(C)C(=O)NCc1ccccc1
InChIInChI=1S/C22H22N2O4/c1-4-20(25)24(15-18-10-12-19(13-11-18)22(27)28-3)16(2)21(26)23-14-17-8-6-5-7-9-17/h1,5-13,16H,14-15H2,2-3H3,(H,23,26)
InChIKeyCCGKUPVLXXZHQE-UHFFFAOYSA-N
MW378.43 g/mol
LogP2.14
Rot. Bonds7

About methyl 4-[[[1-(benzylamino)-1-oxopropan-2-yl]-prop-2-ynoylamino]methyl]benzoate

methyl 4-[[[1-(benzylamino)-1-oxopropan-2-yl]-prop-2-ynoylamino]methyl]benzoate (PubChem CID 166633612) has the molecular formula C22H22N2O4 and a molecular weight of 378.43 g/mol. Its IUPAC name is methyl 4-[[[1-(benzylamino)-1-oxopropan-2-yl]-prop-2-ynoylamino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[[1-(benzylamino)-1-oxopropan-2-yl]-prop-2-ynoylamino]methyl]benzoate
PubChem CID166633612
Molecular FormulaC22H22N2O4
Molecular Weight378.43 g/mol
Exact Mass378.16
IUPAC Namemethyl 4-[[[1-(benzylamino)-1-oxopropan-2-yl]-prop-2-ynoylamino]methyl]benzoate
SMILESC#CC(=O)N(Cc1ccc(C(=O)OC)cc1)C(C)C(=O)NCc1ccccc1
InChIInChI=1S/C22H22N2O4/c1-4-20(25)24(15-18-10-12-19(13-11-18)22(27)28-3)16(2)21(26)23-14-17-8-6-5-7-9-17/h1,5-13,16H,14-15H2,2-3H3,(H,23,26)
InChIKeyCCGKUPVLXXZHQE-UHFFFAOYSA-N
XLogP2.14
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[1-(benzylamino)-1-oxopropan-2-yl]-prop-2-ynoylamino]methyl]benzoate?
The IUPAC name of methyl 4-[[[1-(benzylamino)-1-oxopropan-2-yl]-prop-2-ynoylamino]methyl]benzoate (CID 166633612) is methyl 4-[[[1-(benzylamino)-1-oxopropan-2-yl]-prop-2-ynoylamino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[[1-(benzylamino)-1-oxopropan-2-yl]-prop-2-ynoylamino]methyl]benzoate?
The canonical SMILES for methyl 4-[[[1-(benzylamino)-1-oxopropan-2-yl]-prop-2-ynoylamino]methyl]benzoate is C#CC(=O)N(Cc1ccc(C(=O)OC)cc1)C(C)C(=O)NCc1ccccc1.
What is the InChIKey of methyl 4-[[[1-(benzylamino)-1-oxopropan-2-yl]-prop-2-ynoylamino]methyl]benzoate?
The InChIKey is CCGKUPVLXXZHQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O4/c1-4-20(25)24(15-18-10-12-19(13-11-18)22(27)28-3)16(2)21(26)23-14-17-8-6-5-7-9-17/h1,5-13,16H,14-15H2,2-3H3,(H,23,26).
What are the key properties of methyl 4-[[[1-(benzylamino)-1-oxopropan-2-yl]-prop-2-ynoylamino]methyl]benzoate?
methyl 4-[[[1-(benzylamino)-1-oxopropan-2-yl]-prop-2-ynoylamino]methyl]benzoate has a molecular weight of 378.43 g/mol, XLogP of 2.14, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[1-(benzylamino)-1-oxopropan-2-yl]-prop-2-ynoylamino]methyl]benzoate is sourced from PubChem (CID 166633612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).