1-[[3-(3-ethoxypropylcarbamoyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid

C18H25N3O5 — CID 122076552

IUPAC1-[[3-(3-ethoxypropylcarbamoyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid
SMILESCCOCCCNC(=O)c1cccc(NC(=O)N2CCC(C(=O)O)C2)c1
InChIInChI=1S/C18H25N3O5/c1-2-26-10-4-8-19-16(22)13-5-3-6-15(11-13)20-18(25)21-9-7-14(12-21)17(23)24/h3,5-6,11,14H,2,4,7-10,12H2,1H3,(H,19,22)(H,20,25)(H,23,24)
InChIKeyMEPYRMPQHYSQLF-UHFFFAOYSA-N
MW363.41 g/mol
LogP1.78
Rot. Bonds8

About 1-[[3-(3-ethoxypropylcarbamoyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid

1-[[3-(3-ethoxypropylcarbamoyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid (PubChem CID 122076552) has the molecular formula C18H25N3O5 and a molecular weight of 363.41 g/mol. Its IUPAC name is 1-[[3-(3-ethoxypropylcarbamoyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[3-(3-ethoxypropylcarbamoyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid
PubChem CID122076552
Molecular FormulaC18H25N3O5
Molecular Weight363.41 g/mol
Exact Mass363.18
IUPAC Name1-[[3-(3-ethoxypropylcarbamoyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid
SMILESCCOCCCNC(=O)c1cccc(NC(=O)N2CCC(C(=O)O)C2)c1
InChIInChI=1S/C18H25N3O5/c1-2-26-10-4-8-19-16(22)13-5-3-6-15(11-13)20-18(25)21-9-7-14(12-21)17(23)24/h3,5-6,11,14H,2,4,7-10,12H2,1H3,(H,19,22)(H,20,25)(H,23,24)
InChIKeyMEPYRMPQHYSQLF-UHFFFAOYSA-N
XLogP1.78
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(3-ethoxypropylcarbamoyl)phenyl]-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide
CID 55802011
3-[(2-aminoacetyl)amino]-N-(3-ethoxypropyl)benzamide
CID 119286252
1-[(3-ethoxycarbonylphenyl)carbamoyl]piperidine-3-carboxylic acid
CID 122076129
3-[3-(3-ethoxypropylcarbamoyl)phenyl]-N-(4-ethylphenyl)piperidine-1-carboxamide
CID 46334158
1-[3-[(3-fluorobenzoyl)amino]propylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 122001642
N-(3-ethoxypropyl)-3-[(3-iodobenzoyl)amino]benzamide
CID 55801744
4-[[3-(3-ethoxypropylcarbamoyl)phenyl]carbamoyl]pyridine-2-carboxylic acid
CID 119180627
3-[(4-aminobenzoyl)amino]-N-(3-ethoxypropyl)benzamide
CID 119717789
1-[(3-propanoylphenyl)carbamoyl]piperidine-3-carboxylic acid
CID 122087292
3-(2-aminopentanoylamino)-N-(3-ethoxypropyl)benzamide
CID 119286264
N-[3-(3-ethoxypropylcarbamoyl)phenyl]pyrrolidine-2-carboxamide
CID 119286258
1-[[3-(benzylcarbamoyl)phenyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122102694

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(3-ethoxypropylcarbamoyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[[3-(3-ethoxypropylcarbamoyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid (CID 122076552) is 1-[[3-(3-ethoxypropylcarbamoyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[[3-(3-ethoxypropylcarbamoyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[[3-(3-ethoxypropylcarbamoyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid is CCOCCCNC(=O)c1cccc(NC(=O)N2CCC(C(=O)O)C2)c1.
What is the InChIKey of 1-[[3-(3-ethoxypropylcarbamoyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is MEPYRMPQHYSQLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O5/c1-2-26-10-4-8-19-16(22)13-5-3-6-15(11-13)20-18(25)21-9-7-14(12-21)17(23)24/h3,5-6,11,14H,2,4,7-10,12H2,1H3,(H,19,22)(H,20,25)(H,23,24).
What are the key properties of 1-[[3-(3-ethoxypropylcarbamoyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid?
1-[[3-(3-ethoxypropylcarbamoyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 363.41 g/mol, XLogP of 1.78, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(3-ethoxypropylcarbamoyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122076552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).