cis-(1R,2S)-2-[[3-(2-ethoxyethoxy)phenyl]carbamoyl]cyclohexane-1-carboxylic acid

C18H25NO5 — CID 41452832

IUPACcis-(1R,2S)-2-[[3-(2-ethoxyethoxy)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
SMILESCCOCCOc1cccc(NC(=O)[C@H]2CCCC[C@H]2C(=O)O)c1
InChIInChI=1S/C18H25NO5/c1-2-23-10-11-24-14-7-5-6-13(12-14)19-17(20)15-8-3-4-9-16(15)18(21)22/h5-7,12,15-16H,2-4,8-11H2,1H3,(H,19,20)(H,21,22)/t15-,16+/m0/s1
InChIKeyXTWSALUWGUBDCD-JKSUJKDBSA-N
MW335.40 g/mol
LogP2.93
Rot. Bonds8

About cis-(1R,2S)-2-[[3-(2-ethoxyethoxy)phenyl]carbamoyl]cyclohexane-1-carboxylic acid

cis-(1R,2S)-2-[[3-(2-ethoxyethoxy)phenyl]carbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 41452832) has the molecular formula C18H25NO5 and a molecular weight of 335.40 g/mol. Its IUPAC name is cis-(1R,2S)-2-[[3-(2-ethoxyethoxy)phenyl]carbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,2S)-2-[[3-(2-ethoxyethoxy)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
PubChem CID41452832
Molecular FormulaC18H25NO5
Molecular Weight335.40 g/mol
Exact Mass335.17
IUPAC Namecis-(1R,2S)-2-[[3-(2-ethoxyethoxy)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
SMILESCCOCCOc1cccc(NC(=O)[C@H]2CCCC[C@H]2C(=O)O)c1
InChIInChI=1S/C18H25NO5/c1-2-23-10-11-24-14-7-5-6-13(12-14)19-17(20)15-8-3-4-9-16(15)18(21)22/h5-7,12,15-16H,2-4,8-11H2,1H3,(H,19,20)(H,21,22)/t15-,16+/m0/s1
InChIKeyXTWSALUWGUBDCD-JKSUJKDBSA-N
XLogP2.93
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

cis-(1S,2R)-2-[[3-(2-methoxyethoxy)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 41385907
trans-(1R,2R)-2-[(3-ethoxyphenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 41228503
2-[[3-(2-methylpropoxy)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 17079570
2-amino-N-(3-propoxyphenyl)cyclohexane-1-carboxamide
CID 64822364
cis-(1R,2S)-2-[(3-ethylphenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 844851
trans-(1S,2S)-2-[(3-acetamidophenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 792081
2-amino-N-[3-(2-methoxyethoxy)phenyl]cyclopentane-1-carboxamide;hydrochloride
CID 119723449
2-[(4-decoxyphenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 56970029
2-[3-(2-ethoxyethoxy)anilino]-N-[3-(2-phenoxyethoxy)phenyl]acetamide
CID 54827581
N-[3-(2-methoxyethoxy)phenyl]cyclopropanecarboxamide
CID 47231480
trans-(1S,2S)-2-(phenylcarbamoyl)cyclohexane-1-carboxylic acid
CID 41097609
3-[[(1R,2R)-2-carboxycyclohexanecarbonyl]amino]benzoic acid
CID 761879

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2-[[3-(2-ethoxyethoxy)phenyl]carbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of cis-(1R,2S)-2-[[3-(2-ethoxyethoxy)phenyl]carbamoyl]cyclohexane-1-carboxylic acid (CID 41452832) is cis-(1R,2S)-2-[[3-(2-ethoxyethoxy)phenyl]carbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,2S)-2-[[3-(2-ethoxyethoxy)phenyl]carbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for cis-(1R,2S)-2-[[3-(2-ethoxyethoxy)phenyl]carbamoyl]cyclohexane-1-carboxylic acid is CCOCCOc1cccc(NC(=O)[C@H]2CCCC[C@H]2C(=O)O)c1.
What is the InChIKey of cis-(1R,2S)-2-[[3-(2-ethoxyethoxy)phenyl]carbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is XTWSALUWGUBDCD-JKSUJKDBSA-N. The full InChI is InChI=1S/C18H25NO5/c1-2-23-10-11-24-14-7-5-6-13(12-14)19-17(20)15-8-3-4-9-16(15)18(21)22/h5-7,12,15-16H,2-4,8-11H2,1H3,(H,19,20)(H,21,22)/t15-,16+/m0/s1.
What are the key properties of cis-(1R,2S)-2-[[3-(2-ethoxyethoxy)phenyl]carbamoyl]cyclohexane-1-carboxylic acid?
cis-(1R,2S)-2-[[3-(2-ethoxyethoxy)phenyl]carbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 335.40 g/mol, XLogP of 2.93, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-2-[[3-(2-ethoxyethoxy)phenyl]carbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 41452832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).