methyl 4-[[3-(cyclopropanecarbonylamino)benzoyl]-methylamino]butanoate

C17H22N2O4 — CID 39491124

IUPACmethyl 4-[[3-(cyclopropanecarbonylamino)benzoyl]-methylamino]butanoate
SMILESCOC(=O)CCCN(C)C(=O)c1cccc(NC(=O)C2CC2)c1
InChIInChI=1S/C17H22N2O4/c1-19(10-4-7-15(20)23-2)17(22)13-5-3-6-14(11-13)18-16(21)12-8-9-12/h3,5-6,11-12H,4,7-10H2,1-2H3,(H,18,21)
InChIKeyPRSPZNWVXWOTQY-UHFFFAOYSA-N
MW318.37 g/mol
LogP2.06
Rot. Bonds7

About methyl 4-[[3-(cyclopropanecarbonylamino)benzoyl]-methylamino]butanoate

methyl 4-[[3-(cyclopropanecarbonylamino)benzoyl]-methylamino]butanoate (PubChem CID 39491124) has the molecular formula C17H22N2O4 and a molecular weight of 318.37 g/mol. Its IUPAC name is methyl 4-[[3-(cyclopropanecarbonylamino)benzoyl]-methylamino]butanoate.

Molecular Properties

Compound Namemethyl 4-[[3-(cyclopropanecarbonylamino)benzoyl]-methylamino]butanoate
PubChem CID39491124
Molecular FormulaC17H22N2O4
Molecular Weight318.37 g/mol
Exact Mass318.16
IUPAC Namemethyl 4-[[3-(cyclopropanecarbonylamino)benzoyl]-methylamino]butanoate
SMILESCOC(=O)CCCN(C)C(=O)c1cccc(NC(=O)C2CC2)c1
InChIInChI=1S/C17H22N2O4/c1-19(10-4-7-15(20)23-2)17(22)13-5-3-6-14(11-13)18-16(21)12-8-9-12/h3,5-6,11-12H,4,7-10H2,1-2H3,(H,18,21)
InChIKeyPRSPZNWVXWOTQY-UHFFFAOYSA-N
XLogP2.06
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(cyclohexanecarbonylamino)-N-[3-(4-fluorophenoxy)propyl]-N-methylbenzamide
CID 46443051
methyl 4-[[3-(dimethylamino)benzoyl]-methylamino]butanoate
CID 60714423
N-(3-amino-4-methylpentyl)-3-(cyclopropanecarbonylamino)-N-methylbenzamide
CID 119659590
3-(cyclopropanecarbonylamino)-N-methyl-N-[2-(2-methylphenoxy)ethyl]benzamide
CID 31670360
1-N,4-N-bis[3-(diethylcarbamoyl)phenyl]cyclohexane-1,4-dicarboxamide
CID 17195088
N-[3-(dimethylcarbamoyl)phenyl]piperidine-4-carboxamide
CID 43709947
3-(cyclopentanecarbonylamino)-N,N-dimethylbenzamide
CID 29331430
3-(cyclopropanecarbonylamino)-N-methyl-N-[(4-methylsulfanylphenyl)methyl]benzamide
CID 36784446
3-(cyclohexanecarbonylamino)-N,N-dimethylbenzamide
CID 17231797
3-(cyclopropanecarbonylamino)-N-piperidin-4-yl-N-propylbenzamide
CID 119824906
3-(cyclopropanecarbonylamino)-N-[2-(2-ethylanilino)-2-oxoethyl]-N-methylbenzamide
CID 51146977
methyl 3-[[4-(butylcarbamoyl)cyclohexanecarbonyl]amino]benzoate
CID 109145173

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3-(cyclopropanecarbonylamino)benzoyl]-methylamino]butanoate?
The IUPAC name of methyl 4-[[3-(cyclopropanecarbonylamino)benzoyl]-methylamino]butanoate (CID 39491124) is methyl 4-[[3-(cyclopropanecarbonylamino)benzoyl]-methylamino]butanoate.
What is the SMILES notation for methyl 4-[[3-(cyclopropanecarbonylamino)benzoyl]-methylamino]butanoate?
The canonical SMILES for methyl 4-[[3-(cyclopropanecarbonylamino)benzoyl]-methylamino]butanoate is COC(=O)CCCN(C)C(=O)c1cccc(NC(=O)C2CC2)c1.
What is the InChIKey of methyl 4-[[3-(cyclopropanecarbonylamino)benzoyl]-methylamino]butanoate?
The InChIKey is PRSPZNWVXWOTQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O4/c1-19(10-4-7-15(20)23-2)17(22)13-5-3-6-14(11-13)18-16(21)12-8-9-12/h3,5-6,11-12H,4,7-10H2,1-2H3,(H,18,21).
What are the key properties of methyl 4-[[3-(cyclopropanecarbonylamino)benzoyl]-methylamino]butanoate?
methyl 4-[[3-(cyclopropanecarbonylamino)benzoyl]-methylamino]butanoate has a molecular weight of 318.37 g/mol, XLogP of 2.06, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[3-(cyclopropanecarbonylamino)benzoyl]-methylamino]butanoate is sourced from PubChem (CID 39491124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).