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

C20H29N3O4 — CID 981797

IUPACtrans-(1S,2S)-2-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]carbamoyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)[C@H]1CCCC[C@@H]1C(=O)Nc1ccc(N2CCN(CCO)CC2)cc1
InChIInChI=1S/C20H29N3O4/c24-14-13-22-9-11-23(12-10-22)16-7-5-15(6-8-16)21-19(25)17-3-1-2-4-18(17)20(26)27/h5-8,17-18,24H,1-4,9-14H2,(H,21,25)(H,26,27)/t17-,18-/m0/s1
InChIKeyLMTQNRYNZDAOAQ-ROUUACIJSA-N
MW375.47 g/mol
LogP1.63
Rot. Bonds6

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

trans-(1S,2S)-2-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]carbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 981797) has the molecular formula C20H29N3O4 and a molecular weight of 375.47 g/mol. Its IUPAC name is trans-(1S,2S)-2-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]carbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,2S)-2-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]carbamoyl]cyclohexane-1-carboxylic acid
PubChem CID981797
Molecular FormulaC20H29N3O4
Molecular Weight375.47 g/mol
Exact Mass375.22
IUPAC Nametrans-(1S,2S)-2-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]carbamoyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)[C@H]1CCCC[C@@H]1C(=O)Nc1ccc(N2CCN(CCO)CC2)cc1
InChIInChI=1S/C20H29N3O4/c24-14-13-22-9-11-23(12-10-22)16-7-5-15(6-8-16)21-19(25)17-3-1-2-4-18(17)20(26)27/h5-8,17-18,24H,1-4,9-14H2,(H,21,25)(H,26,27)/t17-,18-/m0/s1
InChIKeyLMTQNRYNZDAOAQ-ROUUACIJSA-N
XLogP1.63
TPSA93.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 51.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-ethylpiperazin-1-yl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 981803
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
trans-(1S,2S)-2-(phenylcarbamoyl)cyclohexane-1-carboxylic acid
CID 41097609
cis-(1S,2R)-2-[(4-iodophenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 7312287
cis-(1R,2S)-2-[(4-ethylphenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 853832
cis-(1S,2R)-2-[(4-anilinophenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 696808
trans-(1S,2S)-2-[[4-(morpholine-4-carbonyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 1080146
N-[4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]-2-phenylcyclopropane-1-carboxamide
CID 110627179
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

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]carbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of trans-(1S,2S)-2-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]carbamoyl]cyclohexane-1-carboxylic acid (CID 981797) is trans-(1S,2S)-2-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]carbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,2S)-2-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]carbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(1S,2S)-2-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]carbamoyl]cyclohexane-1-carboxylic acid is O=C(O)[C@H]1CCCC[C@@H]1C(=O)Nc1ccc(N2CCN(CCO)CC2)cc1.
What is the InChIKey of trans-(1S,2S)-2-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]carbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is LMTQNRYNZDAOAQ-ROUUACIJSA-N. The full InChI is InChI=1S/C20H29N3O4/c24-14-13-22-9-11-23(12-10-22)16-7-5-15(6-8-16)21-19(25)17-3-1-2-4-18(17)20(26)27/h5-8,17-18,24H,1-4,9-14H2,(H,21,25)(H,26,27)/t17-,18-/m0/s1.
What are the key properties of trans-(1S,2S)-2-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]carbamoyl]cyclohexane-1-carboxylic acid?
trans-(1S,2S)-2-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]carbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 375.47 g/mol, XLogP of 1.63, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]carbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 981797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).