methyl 3-[[5-(ethoxycarbonylamino)-2-methylphenyl]carbamoyl-pentylamino]propanoate

C20H31N3O5 — CID 20648328

IUPACmethyl 3-[[5-(ethoxycarbonylamino)-2-methylphenyl]carbamoyl-pentylamino]propanoate
SMILESCCCCCN(CCC(=O)OC)C(=O)Nc1cc(NC(=O)OCC)ccc1C
InChIInChI=1S/C20H31N3O5/c1-5-7-8-12-23(13-11-18(24)27-4)19(25)22-17-14-16(10-9-15(17)3)21-20(26)28-6-2/h9-10,14H,5-8,11-13H2,1-4H3,(H,21,26)(H,22,25)
InChIKeyQTDFPRLUVZNAJG-UHFFFAOYSA-N
MW393.48 g/mol
LogP4.15
Rot. Bonds10

About methyl 3-[[5-(ethoxycarbonylamino)-2-methylphenyl]carbamoyl-pentylamino]propanoate

methyl 3-[[5-(ethoxycarbonylamino)-2-methylphenyl]carbamoyl-pentylamino]propanoate (PubChem CID 20648328) has the molecular formula C20H31N3O5 and a molecular weight of 393.48 g/mol. Its IUPAC name is methyl 3-[[5-(ethoxycarbonylamino)-2-methylphenyl]carbamoyl-pentylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[5-(ethoxycarbonylamino)-2-methylphenyl]carbamoyl-pentylamino]propanoate
PubChem CID20648328
Molecular FormulaC20H31N3O5
Molecular Weight393.48 g/mol
Exact Mass393.23
IUPAC Namemethyl 3-[[5-(ethoxycarbonylamino)-2-methylphenyl]carbamoyl-pentylamino]propanoate
SMILESCCCCCN(CCC(=O)OC)C(=O)Nc1cc(NC(=O)OCC)ccc1C
InChIInChI=1S/C20H31N3O5/c1-5-7-8-12-23(13-11-18(24)27-4)19(25)22-17-14-16(10-9-15(17)3)21-20(26)28-6-2/h9-10,14H,5-8,11-13H2,1-4H3,(H,21,26)(H,22,25)
InChIKeyQTDFPRLUVZNAJG-UHFFFAOYSA-N
XLogP4.15
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.48
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(2,5-dimethylphenyl)-1-(2-hydroxyethyl)-1-pentylurea
CID 111120344
ethyl N-[[3-[(ethoxycarbonylamino)carbamoylamino]-4-methylphenyl]carbamoylamino]carbamate
CID 15610264
1-butyl-3-[3-[[butyl(1,1,2,2,3,3,4,4,4-nonadeuteriobutyl)carbamoyl]amino]-4-methylphenyl]-1-(1,1,2,2,3,3,4,4,4-nonadeuteriobutyl)urea
CID 112758600
N-[5-(dibutylcarbamoylamino)-2-methylphenyl]-1,3-dimethylimidazol-1-ium-2-carboxamide
CID 138514010
2-ethylhexyl N-[3-[2-(dimethylamino)ethoxycarbonylamino]-4-methylphenyl]carbamate
CID 6437504
ethyl 3-[(2-methoxyphenyl)carbamoyl-propylamino]propanoate
CID 42697935
N-[3-(4-aminobutanoylamino)-4-methylphenyl]pentanamide
CID 39193331
2-aminoethyl N-[3-(2-aminoethoxycarbonylamino)-4-methylphenyl]carbamate;ethane;molecular hydrogen
CID 156808117
ethyl N-[4-methoxy-3-(methylamino)phenyl]carbamate
CID 163895586
1,1-dibutyl-3-(2-methoxy-5-methylphenyl)urea
CID 5047636
[3-(ethoxycarbonylamino)phenyl] N-butyl-N-ethylcarbamate
CID 57037994
1,1-dibutyl-3-(2,3-dimethylphenyl)urea
CID 4157557

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[5-(ethoxycarbonylamino)-2-methylphenyl]carbamoyl-pentylamino]propanoate?
The IUPAC name of methyl 3-[[5-(ethoxycarbonylamino)-2-methylphenyl]carbamoyl-pentylamino]propanoate (CID 20648328) is methyl 3-[[5-(ethoxycarbonylamino)-2-methylphenyl]carbamoyl-pentylamino]propanoate.
What is the SMILES notation for methyl 3-[[5-(ethoxycarbonylamino)-2-methylphenyl]carbamoyl-pentylamino]propanoate?
The canonical SMILES for methyl 3-[[5-(ethoxycarbonylamino)-2-methylphenyl]carbamoyl-pentylamino]propanoate is CCCCCN(CCC(=O)OC)C(=O)Nc1cc(NC(=O)OCC)ccc1C.
What is the InChIKey of methyl 3-[[5-(ethoxycarbonylamino)-2-methylphenyl]carbamoyl-pentylamino]propanoate?
The InChIKey is QTDFPRLUVZNAJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O5/c1-5-7-8-12-23(13-11-18(24)27-4)19(25)22-17-14-16(10-9-15(17)3)21-20(26)28-6-2/h9-10,14H,5-8,11-13H2,1-4H3,(H,21,26)(H,22,25).
What are the key properties of methyl 3-[[5-(ethoxycarbonylamino)-2-methylphenyl]carbamoyl-pentylamino]propanoate?
methyl 3-[[5-(ethoxycarbonylamino)-2-methylphenyl]carbamoyl-pentylamino]propanoate has a molecular weight of 393.48 g/mol, XLogP of 4.15, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[5-(ethoxycarbonylamino)-2-methylphenyl]carbamoyl-pentylamino]propanoate is sourced from PubChem (CID 20648328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).