[4-[[3-(adamantane-1-carbonylamino)phenyl]carbamoyl]phenyl] ethyl carbonate

C27H30N2O5 — CID 108930855

IUPAC[4-[[3-(adamantane-1-carbonylamino)phenyl]carbamoyl]phenyl] ethyl carbonate
SMILESCCOC(=O)Oc1ccc(C(=O)Nc2cccc(NC(=O)C34CC5CC(CC(C5)C3)C4)c2)cc1
InChIInChI=1S/C27H30N2O5/c1-2-33-26(32)34-23-8-6-20(7-9-23)24(30)28-21-4-3-5-22(13-21)29-25(31)27-14-17-10-18(15-27)12-19(11-17)16-27/h3-9,13,17-19H,2,10-12,14-16H2,1H3,(H,28,30)(H,29,31)
InChIKeyIWZXIUHBGIYTMV-UHFFFAOYSA-N
MW462.55 g/mol
LogP5.63
Rot. Bonds6

About [4-[[3-(adamantane-1-carbonylamino)phenyl]carbamoyl]phenyl] ethyl carbonate

[4-[[3-(adamantane-1-carbonylamino)phenyl]carbamoyl]phenyl] ethyl carbonate (PubChem CID 108930855) has the molecular formula C27H30N2O5 and a molecular weight of 462.55 g/mol. Its IUPAC name is [4-[[3-(adamantane-1-carbonylamino)phenyl]carbamoyl]phenyl] ethyl carbonate.

Molecular Properties

Compound Name[4-[[3-(adamantane-1-carbonylamino)phenyl]carbamoyl]phenyl] ethyl carbonate
PubChem CID108930855
Molecular FormulaC27H30N2O5
Molecular Weight462.55 g/mol
Exact Mass462.22
IUPAC Name[4-[[3-(adamantane-1-carbonylamino)phenyl]carbamoyl]phenyl] ethyl carbonate
SMILESCCOC(=O)Oc1ccc(C(=O)Nc2cccc(NC(=O)C34CC5CC(CC(C5)C3)C4)c2)cc1
InChIInChI=1S/C27H30N2O5/c1-2-33-26(32)34-23-8-6-20(7-9-23)24(30)28-21-4-3-5-22(13-21)29-25(31)27-14-17-10-18(15-27)12-19(11-17)16-27/h3-9,13,17-19H,2,10-12,14-16H2,1H3,(H,28,30)(H,29,31)
InChIKeyIWZXIUHBGIYTMV-UHFFFAOYSA-N
XLogP5.63
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.55
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl [4-[[3-[(4-fluorobenzoyl)amino]phenyl]carbamoyl]phenyl] carbonate
CID 108930745
ethyl [4-[[3-[(3-hydroxybenzoyl)amino]phenyl]carbamoyl]phenyl] carbonate
CID 108930854
ethyl [4-[[3-[(2-methylbenzoyl)amino]phenyl]carbamoyl]phenyl] carbonate
CID 108930848
ethyl [4-[[3-[(2,2,2-trifluoroacetyl)amino]phenyl]carbamoyl]phenyl] carbonate
CID 108930737
ethyl [4-[[3-(2-ethylbutanoylamino)phenyl]carbamoyl]phenyl] carbonate
CID 108930824
ethyl [4-[[3-[(2-fluorobenzoyl)amino]phenyl]carbamoyl]phenyl] carbonate
CID 108930744
ethyl [4-[[3-[[2-(3-methylphenyl)acetyl]amino]phenyl]carbamoyl]phenyl] carbonate
CID 108930867
[4-[(3-benzamidophenyl)methylcarbamoyl]phenyl] ethyl carbonate
CID 108932051
ethyl [4-[[3-[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]phenyl]carbamoyl]phenyl] carbonate
CID 108930897
ethyl [4-[[4-[(4-methylbenzoyl)amino]phenyl]carbamoyl]phenyl] carbonate
CID 108930551
[4-[[3-(4,6-dimethylpyrimidin-2-yl)oxyphenyl]carbamoyl]phenyl] ethyl carbonate
CID 108766993
ethyl [4-[[4-[(3-methoxybenzoyl)amino]phenyl]carbamoyl]phenyl] carbonate
CID 108930567

Frequently Asked Questions

What is the IUPAC name of [4-[[3-(adamantane-1-carbonylamino)phenyl]carbamoyl]phenyl] ethyl carbonate?
The IUPAC name of [4-[[3-(adamantane-1-carbonylamino)phenyl]carbamoyl]phenyl] ethyl carbonate (CID 108930855) is [4-[[3-(adamantane-1-carbonylamino)phenyl]carbamoyl]phenyl] ethyl carbonate.
What is the SMILES notation for [4-[[3-(adamantane-1-carbonylamino)phenyl]carbamoyl]phenyl] ethyl carbonate?
The canonical SMILES for [4-[[3-(adamantane-1-carbonylamino)phenyl]carbamoyl]phenyl] ethyl carbonate is CCOC(=O)Oc1ccc(C(=O)Nc2cccc(NC(=O)C34CC5CC(CC(C5)C3)C4)c2)cc1.
What is the InChIKey of [4-[[3-(adamantane-1-carbonylamino)phenyl]carbamoyl]phenyl] ethyl carbonate?
The InChIKey is IWZXIUHBGIYTMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O5/c1-2-33-26(32)34-23-8-6-20(7-9-23)24(30)28-21-4-3-5-22(13-21)29-25(31)27-14-17-10-18(15-27)12-19(11-17)16-27/h3-9,13,17-19H,2,10-12,14-16H2,1H3,(H,28,30)(H,29,31).
What are the key properties of [4-[[3-(adamantane-1-carbonylamino)phenyl]carbamoyl]phenyl] ethyl carbonate?
[4-[[3-(adamantane-1-carbonylamino)phenyl]carbamoyl]phenyl] ethyl carbonate has a molecular weight of 462.55 g/mol, XLogP of 5.63, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[3-(adamantane-1-carbonylamino)phenyl]carbamoyl]phenyl] ethyl carbonate is sourced from PubChem (CID 108930855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).