1-[2-oxo-2-(3-phenylmethoxypropylamino)ethyl]cycloheptane-1-carboxylic acid

C20H29NO4 — CID 113223385

IUPAC1-[2-oxo-2-(3-phenylmethoxypropylamino)ethyl]cycloheptane-1-carboxylic acid
SMILESO=C(CC1(C(=O)O)CCCCCC1)NCCCOCc1ccccc1
InChIInChI=1S/C20H29NO4/c22-18(15-20(19(23)24)11-6-1-2-7-12-20)21-13-8-14-25-16-17-9-4-3-5-10-17/h3-5,9-10H,1-2,6-8,11-16H2,(H,21,22)(H,23,24)
InChIKeyUYJQWNYEHPQADF-UHFFFAOYSA-N
MW347.45 g/mol
LogP3.52
Rot. Bonds9

About 1-[2-oxo-2-(3-phenylmethoxypropylamino)ethyl]cycloheptane-1-carboxylic acid

1-[2-oxo-2-(3-phenylmethoxypropylamino)ethyl]cycloheptane-1-carboxylic acid (PubChem CID 113223385) has the molecular formula C20H29NO4 and a molecular weight of 347.45 g/mol. Its IUPAC name is 1-[2-oxo-2-(3-phenylmethoxypropylamino)ethyl]cycloheptane-1-carboxylic acid.

Molecular Properties

Compound Name1-[2-oxo-2-(3-phenylmethoxypropylamino)ethyl]cycloheptane-1-carboxylic acid
PubChem CID113223385
Molecular FormulaC20H29NO4
Molecular Weight347.45 g/mol
Exact Mass347.21
IUPAC Name1-[2-oxo-2-(3-phenylmethoxypropylamino)ethyl]cycloheptane-1-carboxylic acid
SMILESO=C(CC1(C(=O)O)CCCCCC1)NCCCOCc1ccccc1
InChIInChI=1S/C20H29NO4/c22-18(15-20(19(23)24)11-6-1-2-7-12-20)21-13-8-14-25-16-17-9-4-3-5-10-17/h3-5,9-10H,1-2,6-8,11-16H2,(H,21,22)(H,23,24)
InChIKeyUYJQWNYEHPQADF-UHFFFAOYSA-N
XLogP3.52
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.45
LogP ≤ 53.52
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

1-[2-(3-ethoxypropylamino)-2-oxoethyl]cyclohexane-1-carboxylic acid
CID 43529686
1-[2-[3-(cyclopropylmethoxy)propylamino]-2-oxoethyl]cyclopentane-1-carboxylic acid
CID 60940856
1-[2-(3-ethenoxypropylamino)-2-oxoethyl]cyclohexane-1-carboxylic acid
CID 54867496
1-[2-(3-hydroxypropylamino)-2-oxoethyl]cyclohexane-1-carboxylic acid
CID 60889868
1-[2-(butylamino)-2-oxoethyl]cycloheptane-1-carboxylic acid
CID 43529487
N-(3-phenylmethoxypropyl)benzamide
CID 60701514
1-[2-oxo-2-(pentylamino)ethyl]cycloheptane-1-carboxylic acid
CID 43529498
1-[2-(6-hydroxyhexylamino)-2-oxoethyl]cyclohexane-1-carboxylic acid
CID 107846493
1-[2-[2-(2-fluorophenyl)ethylamino]-2-oxoethyl]cyclopentane-1-carboxylic acid
CID 43529529
1-amino-N-[3-[(4-methoxyphenyl)methoxy]propyl]cyclohexane-1-carboxamide
CID 119316937
1-[(phenylmethoxyamino)methyl]cyclopentane-1-carboxylic acid
CID 71416986
1-methyl-3-(3-phenylmethoxypropyl)urea
CID 47127496

Frequently Asked Questions

What is the IUPAC name of 1-[2-oxo-2-(3-phenylmethoxypropylamino)ethyl]cycloheptane-1-carboxylic acid?
The IUPAC name of 1-[2-oxo-2-(3-phenylmethoxypropylamino)ethyl]cycloheptane-1-carboxylic acid (CID 113223385) is 1-[2-oxo-2-(3-phenylmethoxypropylamino)ethyl]cycloheptane-1-carboxylic acid.
What is the SMILES notation for 1-[2-oxo-2-(3-phenylmethoxypropylamino)ethyl]cycloheptane-1-carboxylic acid?
The canonical SMILES for 1-[2-oxo-2-(3-phenylmethoxypropylamino)ethyl]cycloheptane-1-carboxylic acid is O=C(CC1(C(=O)O)CCCCCC1)NCCCOCc1ccccc1.
What is the InChIKey of 1-[2-oxo-2-(3-phenylmethoxypropylamino)ethyl]cycloheptane-1-carboxylic acid?
The InChIKey is UYJQWNYEHPQADF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO4/c22-18(15-20(19(23)24)11-6-1-2-7-12-20)21-13-8-14-25-16-17-9-4-3-5-10-17/h3-5,9-10H,1-2,6-8,11-16H2,(H,21,22)(H,23,24).
What are the key properties of 1-[2-oxo-2-(3-phenylmethoxypropylamino)ethyl]cycloheptane-1-carboxylic acid?
1-[2-oxo-2-(3-phenylmethoxypropylamino)ethyl]cycloheptane-1-carboxylic acid has a molecular weight of 347.45 g/mol, XLogP of 3.52, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-oxo-2-(3-phenylmethoxypropylamino)ethyl]cycloheptane-1-carboxylic acid is sourced from PubChem (CID 113223385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).