methyl 3-[(3-cyanophenyl)carbamoyl-ethylamino]propanoate

C14H17N3O3 — CID 61010490

IUPACmethyl 3-[(3-cyanophenyl)carbamoyl-ethylamino]propanoate
SMILESCCN(CCC(=O)OC)C(=O)Nc1cccc(C#N)c1
InChIInChI=1S/C14H17N3O3/c1-3-17(8-7-13(18)20-2)14(19)16-12-6-4-5-11(9-12)10-15/h4-6,9H,3,7-8H2,1-2H3,(H,16,19)
InChIKeyCDOLHXYIWHZCBN-UHFFFAOYSA-N
MW275.31 g/mol
LogP1.98
Rot. Bonds5

About methyl 3-[(3-cyanophenyl)carbamoyl-ethylamino]propanoate

methyl 3-[(3-cyanophenyl)carbamoyl-ethylamino]propanoate (PubChem CID 61010490) has the molecular formula C14H17N3O3 and a molecular weight of 275.31 g/mol. Its IUPAC name is methyl 3-[(3-cyanophenyl)carbamoyl-ethylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-[(3-cyanophenyl)carbamoyl-ethylamino]propanoate
PubChem CID61010490
Molecular FormulaC14H17N3O3
Molecular Weight275.31 g/mol
Exact Mass275.13
IUPAC Namemethyl 3-[(3-cyanophenyl)carbamoyl-ethylamino]propanoate
SMILESCCN(CCC(=O)OC)C(=O)Nc1cccc(C#N)c1
InChIInChI=1S/C14H17N3O3/c1-3-17(8-7-13(18)20-2)14(19)16-12-6-4-5-11(9-12)10-15/h4-6,9H,3,7-8H2,1-2H3,(H,16,19)
InChIKeyCDOLHXYIWHZCBN-UHFFFAOYSA-N
XLogP1.98
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[(3-cyanophenyl)carbamoyl-propylamino]acetate
CID 61008516
methyl 3-[4-(3-cyanoanilino)-4-oxobutyl]sulfanylpropanoate
CID 43617799
3-[(3-cyanophenyl)carbamoyl-methylamino]propanoic acid
CID 60990103
methyl 3-(3-cyanoanilino)propanoate;hydrochloride
CID 69208623
N-(3-cyanophenyl)-N',N'-diethyl-2,2-dimethylpropanediamide
CID 108965790
methyl 2-[[(3-cyanophenyl)carbamoyl-propylamino]methyl]-1,3-oxazole-4-carboxylate
CID 811012
3-[(3-cyanophenyl)carbamoyl-propan-2-ylamino]propanoic acid
CID 60829094
1-(4-aminophenyl)-3-(3-cyanophenyl)-1-ethylurea
CID 63233699
1-N-(3-cyanophenyl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 109056658
1-(3-aminophenyl)-3-(3-cyanophenyl)-1-ethylurea
CID 63229843
ethyl 3-[(3-cyanophenyl)carbamothioyl-(furan-2-ylmethyl)amino]propanoate
CID 3780932
methyl 2-[3-(diethylcarbamoylamino)phenoxy]acetate
CID 112728907

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3-cyanophenyl)carbamoyl-ethylamino]propanoate?
The IUPAC name of methyl 3-[(3-cyanophenyl)carbamoyl-ethylamino]propanoate (CID 61010490) is methyl 3-[(3-cyanophenyl)carbamoyl-ethylamino]propanoate.
What is the SMILES notation for methyl 3-[(3-cyanophenyl)carbamoyl-ethylamino]propanoate?
The canonical SMILES for methyl 3-[(3-cyanophenyl)carbamoyl-ethylamino]propanoate is CCN(CCC(=O)OC)C(=O)Nc1cccc(C#N)c1.
What is the InChIKey of methyl 3-[(3-cyanophenyl)carbamoyl-ethylamino]propanoate?
The InChIKey is CDOLHXYIWHZCBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3/c1-3-17(8-7-13(18)20-2)14(19)16-12-6-4-5-11(9-12)10-15/h4-6,9H,3,7-8H2,1-2H3,(H,16,19).
What are the key properties of methyl 3-[(3-cyanophenyl)carbamoyl-ethylamino]propanoate?
methyl 3-[(3-cyanophenyl)carbamoyl-ethylamino]propanoate has a molecular weight of 275.31 g/mol, XLogP of 1.98, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3-cyanophenyl)carbamoyl-ethylamino]propanoate is sourced from PubChem (CID 61010490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).