(4S,5S)-5-[4-(diethylcarbamoyl)phenyl]azepane-1,4-dicarboxylic acid

C19H26N2O5 — CID 135307979

IUPAC(4S,5S)-5-[4-(diethylcarbamoyl)phenyl]azepane-1,4-dicarboxylic acid
SMILESCCN(CC)C(=O)c1ccc([C@H]2CCN(C(=O)O)CC[C@@H]2C(=O)O)cc1
InChIInChI=1S/C19H26N2O5/c1-3-20(4-2)17(22)14-7-5-13(6-8-14)15-9-11-21(19(25)26)12-10-16(15)18(23)24/h5-8,15-16H,3-4,9-12H2,1-2H3,(H,23,24)(H,25,26)/t15-,16+/m1/s1
InChIKeyDXEJTECJCBRSFK-CVEARBPZSA-N
MW362.43 g/mol
LogP2.73
Rot. Bonds5

About (4S,5S)-5-[4-(diethylcarbamoyl)phenyl]azepane-1,4-dicarboxylic acid

(4S,5S)-5-[4-(diethylcarbamoyl)phenyl]azepane-1,4-dicarboxylic acid (PubChem CID 135307979) has the molecular formula C19H26N2O5 and a molecular weight of 362.43 g/mol. Its IUPAC name is (4S,5S)-5-[4-(diethylcarbamoyl)phenyl]azepane-1,4-dicarboxylic acid.

Molecular Properties

Compound Name(4S,5S)-5-[4-(diethylcarbamoyl)phenyl]azepane-1,4-dicarboxylic acid
PubChem CID135307979
Molecular FormulaC19H26N2O5
Molecular Weight362.43 g/mol
Exact Mass362.18
IUPAC Name(4S,5S)-5-[4-(diethylcarbamoyl)phenyl]azepane-1,4-dicarboxylic acid
SMILESCCN(CC)C(=O)c1ccc([C@H]2CCN(C(=O)O)CC[C@@H]2C(=O)O)cc1
InChIInChI=1S/C19H26N2O5/c1-3-20(4-2)17(22)14-7-5-13(6-8-14)15-9-11-21(19(25)26)12-10-16(15)18(23)24/h5-8,15-16H,3-4,9-12H2,1-2H3,(H,23,24)(H,25,26)/t15-,16+/m1/s1
InChIKeyDXEJTECJCBRSFK-CVEARBPZSA-N
XLogP2.73
TPSA98.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[bromo-[4-(diethylcarbamoyl)phenyl]methylidene]piperidine-1-carboxylic acid
CID 22032720
4-[6-[4-(diethylcarbamoyl)phenyl]-4H-1,3-benzodioxin-2-yl]piperidine-1-carboxylic acid
CID 90932699
4-(4-acetylpiperazine-1-carbonyl)-N,N-diethylbenzamide
CID 109046463
7-[4-(diethylcarbamoyl)phenyl]sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 122072273
N-[[4-(diethylcarbamoyl)phenyl]methyl]pyrrolidine-1-carboxamide
CID 86984501
4-[(3-aminophenyl)-[4-(diethylcarbamoyl)phenyl]methylidene]piperidine-1-carboxylic acid
CID 69475946
4-(3-aminopiperidine-1-carbonyl)-N,N-diethylbenzamide;hydrochloride
CID 119380611
4-[ethyl(2-methylpropyl)carbamoyl]benzoic acid
CID 43452953
4-[benzoyl(tert-butyl)amino]piperidine-1-carboxylic acid
CID 175226509
CID 174412487
CID 174412487
N,N-diethyl-4-(3-methylpiperidin-1-yl)sulfonylbenzamide
CID 78777244
3-[[4-(diethylcarbamoyl)benzoyl]-ethylamino]propanoic acid
CID 120685979

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-5-[4-(diethylcarbamoyl)phenyl]azepane-1,4-dicarboxylic acid?
The IUPAC name of (4S,5S)-5-[4-(diethylcarbamoyl)phenyl]azepane-1,4-dicarboxylic acid (CID 135307979) is (4S,5S)-5-[4-(diethylcarbamoyl)phenyl]azepane-1,4-dicarboxylic acid.
What is the SMILES notation for (4S,5S)-5-[4-(diethylcarbamoyl)phenyl]azepane-1,4-dicarboxylic acid?
The canonical SMILES for (4S,5S)-5-[4-(diethylcarbamoyl)phenyl]azepane-1,4-dicarboxylic acid is CCN(CC)C(=O)c1ccc([C@H]2CCN(C(=O)O)CC[C@@H]2C(=O)O)cc1.
What is the InChIKey of (4S,5S)-5-[4-(diethylcarbamoyl)phenyl]azepane-1,4-dicarboxylic acid?
The InChIKey is DXEJTECJCBRSFK-CVEARBPZSA-N. The full InChI is InChI=1S/C19H26N2O5/c1-3-20(4-2)17(22)14-7-5-13(6-8-14)15-9-11-21(19(25)26)12-10-16(15)18(23)24/h5-8,15-16H,3-4,9-12H2,1-2H3,(H,23,24)(H,25,26)/t15-,16+/m1/s1.
What are the key properties of (4S,5S)-5-[4-(diethylcarbamoyl)phenyl]azepane-1,4-dicarboxylic acid?
(4S,5S)-5-[4-(diethylcarbamoyl)phenyl]azepane-1,4-dicarboxylic acid has a molecular weight of 362.43 g/mol, XLogP of 2.73, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-5-[4-(diethylcarbamoyl)phenyl]azepane-1,4-dicarboxylic acid is sourced from PubChem (CID 135307979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).