methyl 3-(4-ethoxybutylcarbamoylamino)-4-pyrrolidin-1-ylbenzoate

C19H29N3O4 — CID 51118623

IUPACmethyl 3-(4-ethoxybutylcarbamoylamino)-4-pyrrolidin-1-ylbenzoate
SMILESCCOCCCCNC(=O)Nc1cc(C(=O)OC)ccc1N1CCCC1
InChIInChI=1S/C19H29N3O4/c1-3-26-13-7-4-10-20-19(24)21-16-14-15(18(23)25-2)8-9-17(16)22-11-5-6-12-22/h8-9,14H,3-7,10-13H2,1-2H3,(H2,20,21,24)
InChIKeyFDHNRIRQUXHPLX-UHFFFAOYSA-N
MW363.46 g/mol
LogP3.01
Rot. Bonds9

About methyl 3-(4-ethoxybutylcarbamoylamino)-4-pyrrolidin-1-ylbenzoate

methyl 3-(4-ethoxybutylcarbamoylamino)-4-pyrrolidin-1-ylbenzoate (PubChem CID 51118623) has the molecular formula C19H29N3O4 and a molecular weight of 363.46 g/mol. Its IUPAC name is methyl 3-(4-ethoxybutylcarbamoylamino)-4-pyrrolidin-1-ylbenzoate.

Molecular Properties

Compound Namemethyl 3-(4-ethoxybutylcarbamoylamino)-4-pyrrolidin-1-ylbenzoate
PubChem CID51118623
Molecular FormulaC19H29N3O4
Molecular Weight363.46 g/mol
Exact Mass363.22
IUPAC Namemethyl 3-(4-ethoxybutylcarbamoylamino)-4-pyrrolidin-1-ylbenzoate
SMILESCCOCCCCNC(=O)Nc1cc(C(=O)OC)ccc1N1CCCC1
InChIInChI=1S/C19H29N3O4/c1-3-26-13-7-4-10-20-19(24)21-16-14-15(18(23)25-2)8-9-17(16)22-11-5-6-12-22/h8-9,14H,3-7,10-13H2,1-2H3,(H2,20,21,24)
InChIKeyFDHNRIRQUXHPLX-UHFFFAOYSA-N
XLogP3.01
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 53.01
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

methyl 3-[[(2S)-2-hydroxy-2-methylbutyl]carbamoylamino]-4-pyrrolidin-1-ylbenzoate
CID 95167988
methyl 3-(2-methylbutanoylamino)-4-pyrrolidin-1-ylbenzoate
CID 51337619
methyl 3-[(3,5-difluorophenyl)methylcarbamoylamino]-4-pyrrolidin-1-ylbenzoate
CID 55698536
3-[3-(cyclopropylmethoxy)propylcarbamoylamino]-4-piperidin-1-ylbenzamide
CID 47818496
methyl 3-[(3-methylthiophen-2-yl)methylcarbamoylamino]-4-pyrrolidin-1-ylbenzoate
CID 51115320
3-[[4-(ethoxymethyl)phenyl]methylcarbamoylamino]-4-piperidin-1-ylbenzamide
CID 48768021
methyl 3-[[4-(methoxymethyl)benzoyl]amino]-4-pyrrolidin-1-ylbenzoate
CID 51337606
1-(2,5-dipyrrolidin-1-ylphenyl)-3-propylurea
CID 110400361
1-hexyl-3-(2-pyrrolidin-1-ylphenyl)urea
CID 52594776
N-(3-ethoxypropyl)-5-[(4-ethylbenzoyl)amino]-2-pyrrolidin-1-ylbenzamide
CID 3291960
1-(5-chloro-2-piperidin-1-ylphenyl)-3-propylurea
CID 47103290
methyl 4-(ethylcarbamoylamino)-3-(4-fluoropiperidin-1-yl)benzoate
CID 177253137

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-ethoxybutylcarbamoylamino)-4-pyrrolidin-1-ylbenzoate?
The IUPAC name of methyl 3-(4-ethoxybutylcarbamoylamino)-4-pyrrolidin-1-ylbenzoate (CID 51118623) is methyl 3-(4-ethoxybutylcarbamoylamino)-4-pyrrolidin-1-ylbenzoate.
What is the SMILES notation for methyl 3-(4-ethoxybutylcarbamoylamino)-4-pyrrolidin-1-ylbenzoate?
The canonical SMILES for methyl 3-(4-ethoxybutylcarbamoylamino)-4-pyrrolidin-1-ylbenzoate is CCOCCCCNC(=O)Nc1cc(C(=O)OC)ccc1N1CCCC1.
What is the InChIKey of methyl 3-(4-ethoxybutylcarbamoylamino)-4-pyrrolidin-1-ylbenzoate?
The InChIKey is FDHNRIRQUXHPLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O4/c1-3-26-13-7-4-10-20-19(24)21-16-14-15(18(23)25-2)8-9-17(16)22-11-5-6-12-22/h8-9,14H,3-7,10-13H2,1-2H3,(H2,20,21,24).
What are the key properties of methyl 3-(4-ethoxybutylcarbamoylamino)-4-pyrrolidin-1-ylbenzoate?
methyl 3-(4-ethoxybutylcarbamoylamino)-4-pyrrolidin-1-ylbenzoate has a molecular weight of 363.46 g/mol, XLogP of 3.01, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-ethoxybutylcarbamoylamino)-4-pyrrolidin-1-ylbenzoate is sourced from PubChem (CID 51118623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).