trans-(1S,2S)-2-[[4-(4-ethylpiperazin-1-yl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid

C20H29N3O3 — CID 981803

IUPACtrans-(1S,2S)-2-[[4-(4-ethylpiperazin-1-yl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
SMILESCCN1CCN(c2ccc(NC(=O)[C@H]3CCCC[C@@H]3C(=O)O)cc2)CC1
InChIInChI=1S/C20H29N3O3/c1-2-22-11-13-23(14-12-22)16-9-7-15(8-10-16)21-19(24)17-5-3-4-6-18(17)20(25)26/h7-10,17-18H,2-6,11-14H2,1H3,(H,21,24)(H,25,26)/t17-,18-/m0/s1
InChIKeyMSYFKEAXXUVIAV-ROUUACIJSA-N
MW359.47 g/mol
LogP2.66
Rot. Bonds5

About trans-(1S,2S)-2-[[4-(4-ethylpiperazin-1-yl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid

trans-(1S,2S)-2-[[4-(4-ethylpiperazin-1-yl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 981803) has the molecular formula C20H29N3O3 and a molecular weight of 359.47 g/mol. Its IUPAC name is trans-(1S,2S)-2-[[4-(4-ethylpiperazin-1-yl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,2S)-2-[[4-(4-ethylpiperazin-1-yl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
PubChem CID981803
Molecular FormulaC20H29N3O3
Molecular Weight359.47 g/mol
Exact Mass359.22
IUPAC Nametrans-(1S,2S)-2-[[4-(4-ethylpiperazin-1-yl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
SMILESCCN1CCN(c2ccc(NC(=O)[C@H]3CCCC[C@@H]3C(=O)O)cc2)CC1
InChIInChI=1S/C20H29N3O3/c1-2-22-11-13-23(14-12-22)16-9-7-15(8-10-16)21-19(24)17-5-3-4-6-18(17)20(25)26/h7-10,17-18H,2-6,11-14H2,1H3,(H,21,24)(H,25,26)/t17-,18-/m0/s1
InChIKeyMSYFKEAXXUVIAV-ROUUACIJSA-N
XLogP2.66
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

trans-(1S,2S)-2-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 981797
2-[(4-pyrrolidin-1-ylphenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 82036772
trans-(1R,2R)-2-[(4-morpholin-4-ylphenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 27516821
cis-(1R,2S)-2-[(4-ethylphenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 853832
trans-(1S,2S)-2-[[4-(butanoylamino)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 26257020
cis-(1S,2R)-2-[(4-propylphenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 27484548
cis-(1R,2S)-2-[(4-propylphenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 27484556
N-[4-(4-ethylpiperazin-1-yl)phenyl]benzamide
CID 3837739
trans-(1S,2S)-2-(phenylcarbamoyl)cyclohexane-1-carboxylic acid
CID 41097609
N-[4-(4-ethylpiperazin-1-yl)phenyl]-2-phenylacetamide
CID 969221
cis-(1S,2R)-2-[(4-iodophenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 7312287
2-[(4-methylphenyl)carbamoyl]cyclopentane-1-carboxylic acid
CID 113360982

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-[[4-(4-ethylpiperazin-1-yl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of trans-(1S,2S)-2-[[4-(4-ethylpiperazin-1-yl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid (CID 981803) is trans-(1S,2S)-2-[[4-(4-ethylpiperazin-1-yl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,2S)-2-[[4-(4-ethylpiperazin-1-yl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(1S,2S)-2-[[4-(4-ethylpiperazin-1-yl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid is CCN1CCN(c2ccc(NC(=O)[C@H]3CCCC[C@@H]3C(=O)O)cc2)CC1.
What is the InChIKey of trans-(1S,2S)-2-[[4-(4-ethylpiperazin-1-yl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is MSYFKEAXXUVIAV-ROUUACIJSA-N. The full InChI is InChI=1S/C20H29N3O3/c1-2-22-11-13-23(14-12-22)16-9-7-15(8-10-16)21-19(24)17-5-3-4-6-18(17)20(25)26/h7-10,17-18H,2-6,11-14H2,1H3,(H,21,24)(H,25,26)/t17-,18-/m0/s1.
What are the key properties of trans-(1S,2S)-2-[[4-(4-ethylpiperazin-1-yl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid?
trans-(1S,2S)-2-[[4-(4-ethylpiperazin-1-yl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 359.47 g/mol, XLogP of 2.66, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-[[4-(4-ethylpiperazin-1-yl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 981803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).