[2-(cyclohexanecarbonyloxy)-4-[2-(propan-2-ylamino)ethyl]phenyl] cyclohexanecarboxylate

C25H37NO4 — CID 19794520

IUPAC[2-(cyclohexanecarbonyloxy)-4-[2-(propan-2-ylamino)ethyl]phenyl] cyclohexanecarboxylate
SMILESCC(C)NCCc1ccc(OC(=O)C2CCCCC2)c(OC(=O)C2CCCCC2)c1
InChIInChI=1S/C25H37NO4/c1-18(2)26-16-15-19-13-14-22(29-24(27)20-9-5-3-6-10-20)23(17-19)30-25(28)21-11-7-4-8-12-21/h13-14,17-18,20-21,26H,3-12,15-16H2,1-2H3
InChIKeyGUBVULDKSMYSPQ-UHFFFAOYSA-N
MW415.57 g/mol
LogP5.20
Rot. Bonds8

About [2-(cyclohexanecarbonyloxy)-4-[2-(propan-2-ylamino)ethyl]phenyl] cyclohexanecarboxylate

[2-(cyclohexanecarbonyloxy)-4-[2-(propan-2-ylamino)ethyl]phenyl] cyclohexanecarboxylate (PubChem CID 19794520) has the molecular formula C25H37NO4 and a molecular weight of 415.57 g/mol. Its IUPAC name is [2-(cyclohexanecarbonyloxy)-4-[2-(propan-2-ylamino)ethyl]phenyl] cyclohexanecarboxylate.

Molecular Properties

Compound Name[2-(cyclohexanecarbonyloxy)-4-[2-(propan-2-ylamino)ethyl]phenyl] cyclohexanecarboxylate
PubChem CID19794520
Molecular FormulaC25H37NO4
Molecular Weight415.57 g/mol
Exact Mass415.27
IUPAC Name[2-(cyclohexanecarbonyloxy)-4-[2-(propan-2-ylamino)ethyl]phenyl] cyclohexanecarboxylate
SMILESCC(C)NCCc1ccc(OC(=O)C2CCCCC2)c(OC(=O)C2CCCCC2)c1
InChIInChI=1S/C25H37NO4/c1-18(2)26-16-15-19-13-14-22(29-24(27)20-9-5-3-6-10-20)23(17-19)30-25(28)21-11-7-4-8-12-21/h13-14,17-18,20-21,26H,3-12,15-16H2,1-2H3
InChIKeyGUBVULDKSMYSPQ-UHFFFAOYSA-N
XLogP5.20
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.57
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2-cyano-4-propylphenyl) cyclohexanecarboxylate
CID 151702628
[3-propanoyloxy-6-[2-(propan-2-ylamino)ethyl]naphthalen-2-yl] propanoate;hydrochloride
CID 70554127
(5-ethyl-2-methoxyphenyl) cyclopropanecarboxylate
CID 175074600
[4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(cyclopentanecarbonyloxy)phenyl] cyclopentanecarboxylate
CID 54083988
(2S)-3-[3,4-bis(2-methylbutanoyloxy)phenyl]-2-(cyclohexanecarbonyloxy)-2-(propan-2-ylamino)propanoic acid
CID 66946501
[(2S,3S)-3-[(2S)-2-amino-3-[3,4-di(butanoyloxy)phenyl]propanoyl]oxybutan-2-yl] cyclohexanecarboxylate
CID 91440886
[(2S)-2-[(2S)-2-amino-3-[3,4-bis(2-methylpropanoyloxy)phenyl]propanoyl]oxypropyl] cyclohexanecarboxylate
CID 66947157
[(2S,3S)-3-[(2S)-2-amino-3-[3,4-bis(2-methylbutanoyloxy)phenyl]propanoyl]oxybutan-2-yl] cyclohexanecarboxylate
CID 91071755
3-[(2S)-2-amino-3-[4-[(2S)-3-methylbutan-2-yl]oxycarbonyloxy-3-(3-methylbutan-2-yloxycarbonyloxy)phenyl]propanoyl]oxybutan-2-yl cyclohexanecarboxylate
CID 66951081
N-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]cyclohexanecarboxamide
CID 3901143
[(3S)-3-[(2S)-2-amino-3-[3,4-bis(4-methylpentanoyloxy)phenyl]propanoyl]oxybutan-2-yl] cyclohexanecarboxylate
CID 66951651
[(2S)-2-[(2S)-2-amino-3-[3,4-di(propanoyloxy)phenyl]propanoyl]oxypropyl] cyclohexanecarboxylate
CID 66946513

Frequently Asked Questions

What is the IUPAC name of [2-(cyclohexanecarbonyloxy)-4-[2-(propan-2-ylamino)ethyl]phenyl] cyclohexanecarboxylate?
The IUPAC name of [2-(cyclohexanecarbonyloxy)-4-[2-(propan-2-ylamino)ethyl]phenyl] cyclohexanecarboxylate (CID 19794520) is [2-(cyclohexanecarbonyloxy)-4-[2-(propan-2-ylamino)ethyl]phenyl] cyclohexanecarboxylate.
What is the SMILES notation for [2-(cyclohexanecarbonyloxy)-4-[2-(propan-2-ylamino)ethyl]phenyl] cyclohexanecarboxylate?
The canonical SMILES for [2-(cyclohexanecarbonyloxy)-4-[2-(propan-2-ylamino)ethyl]phenyl] cyclohexanecarboxylate is CC(C)NCCc1ccc(OC(=O)C2CCCCC2)c(OC(=O)C2CCCCC2)c1.
What is the InChIKey of [2-(cyclohexanecarbonyloxy)-4-[2-(propan-2-ylamino)ethyl]phenyl] cyclohexanecarboxylate?
The InChIKey is GUBVULDKSMYSPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37NO4/c1-18(2)26-16-15-19-13-14-22(29-24(27)20-9-5-3-6-10-20)23(17-19)30-25(28)21-11-7-4-8-12-21/h13-14,17-18,20-21,26H,3-12,15-16H2,1-2H3.
What are the key properties of [2-(cyclohexanecarbonyloxy)-4-[2-(propan-2-ylamino)ethyl]phenyl] cyclohexanecarboxylate?
[2-(cyclohexanecarbonyloxy)-4-[2-(propan-2-ylamino)ethyl]phenyl] cyclohexanecarboxylate has a molecular weight of 415.57 g/mol, XLogP of 5.20, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclohexanecarbonyloxy)-4-[2-(propan-2-ylamino)ethyl]phenyl] cyclohexanecarboxylate is sourced from PubChem (CID 19794520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).