2-[3-(2-phenylethoxy)propylcarbamoyl]cyclopropane-1-carboxylic acid

C16H21NO4 — CID 119181917

IUPAC2-[3-(2-phenylethoxy)propylcarbamoyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1CC1C(=O)NCCCOCCc1ccccc1
InChIInChI=1S/C16H21NO4/c18-15(13-11-14(13)16(19)20)17-8-4-9-21-10-7-12-5-2-1-3-6-12/h1-3,5-6,13-14H,4,7-11H2,(H,17,18)(H,19,20)
InChIKeyKSUFLPRODLNHOJ-UHFFFAOYSA-N
MW291.35 g/mol
LogP1.47
Rot. Bonds9

About 2-[3-(2-phenylethoxy)propylcarbamoyl]cyclopropane-1-carboxylic acid

2-[3-(2-phenylethoxy)propylcarbamoyl]cyclopropane-1-carboxylic acid (PubChem CID 119181917) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is 2-[3-(2-phenylethoxy)propylcarbamoyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-[3-(2-phenylethoxy)propylcarbamoyl]cyclopropane-1-carboxylic acid
PubChem CID119181917
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name2-[3-(2-phenylethoxy)propylcarbamoyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1CC1C(=O)NCCCOCCc1ccccc1
InChIInChI=1S/C16H21NO4/c18-15(13-11-14(13)16(19)20)17-8-4-9-21-10-7-12-5-2-1-3-6-12/h1-3,5-6,13-14H,4,7-11H2,(H,17,18)(H,19,20)
InChIKeyKSUFLPRODLNHOJ-UHFFFAOYSA-N
XLogP1.47
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

cis-(1R,2S)-2-methyl-N-(3-phenylpropyl)cyclopropane-1-carboxamide
CID 94014482
5-methyl-1-[3-(2-phenylethoxy)propylcarbamoyl]piperidine-3-carboxylic acid
CID 122122348
cis-(1R,2S)-2-(4-phenylbutylcarbamoyl)cyclohexane-1-carboxylic acid
CID 7034638
cis-(1R,2S)-2-(benzylcarbamoyl)cyclopropane-1-carboxylic acid
CID 51776902
(2R)-2-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-N-[3-(2-phenylethoxy)propyl]propanamide
CID 124830596
N-[4-(2-phenylethoxy)butyl]pyrrolidine-3-carboxamide
CID 119731795
2-(2-butoxyethylcarbamoyl)cyclopropane-1-carboxylic acid
CID 61171060
1-N-(2-phenylethyl)-2-N-propylcyclopropane-1,2-dicarboxamide
CID 109130457
trans-(1R,2R)-2-(2-phenylethylcarbamoyl)cyclohexane-1-carboxylic acid
CID 795950
2-[3-(1,2,3,4-tetrahydronaphthalen-1-yloxy)propylcarbamoyl]cyclopropane-1-carboxylic acid
CID 119185393
(3S)-1-cyclopropyl-5-oxo-N-[3-(2-phenylethoxy)propyl]pyrrolidine-3-carboxamide
CID 94627844
(2S)-2-amino-N-[3-(2-phenylethoxy)propyl]propanamide
CID 119298276

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-phenylethoxy)propylcarbamoyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 2-[3-(2-phenylethoxy)propylcarbamoyl]cyclopropane-1-carboxylic acid (CID 119181917) is 2-[3-(2-phenylethoxy)propylcarbamoyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-[3-(2-phenylethoxy)propylcarbamoyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 2-[3-(2-phenylethoxy)propylcarbamoyl]cyclopropane-1-carboxylic acid is O=C(O)C1CC1C(=O)NCCCOCCc1ccccc1.
What is the InChIKey of 2-[3-(2-phenylethoxy)propylcarbamoyl]cyclopropane-1-carboxylic acid?
The InChIKey is KSUFLPRODLNHOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c18-15(13-11-14(13)16(19)20)17-8-4-9-21-10-7-12-5-2-1-3-6-12/h1-3,5-6,13-14H,4,7-11H2,(H,17,18)(H,19,20).
What are the key properties of 2-[3-(2-phenylethoxy)propylcarbamoyl]cyclopropane-1-carboxylic acid?
2-[3-(2-phenylethoxy)propylcarbamoyl]cyclopropane-1-carboxylic acid has a molecular weight of 291.35 g/mol, XLogP of 1.47, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-phenylethoxy)propylcarbamoyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 119181917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).