[3-[cyclohexyl(2,2-dimethoxyethyl)amino]-3-oxopropyl]-[2-(3-fluorophenyl)ethyl]carbamic acid

C22H33FN2O5 — CID 67545880

IUPAC[3-[cyclohexyl(2,2-dimethoxyethyl)amino]-3-oxopropyl]-[2-(3-fluorophenyl)ethyl]carbamic acid
SMILESCOC(CN(C(=O)CCN(CCc1cccc(F)c1)C(=O)O)C1CCCCC1)OC
InChIInChI=1S/C22H33FN2O5/c1-29-21(30-2)16-25(19-9-4-3-5-10-19)20(26)12-14-24(22(27)28)13-11-17-7-6-8-18(23)15-17/h6-8,15,19,21H,3-5,9-14,16H2,1-2H3,(H,27,28)
InChIKeyUJZSXJBTGVHWQA-UHFFFAOYSA-N
MW424.51 g/mol
LogP3.52
Rot. Bonds11

About [3-[cyclohexyl(2,2-dimethoxyethyl)amino]-3-oxopropyl]-[2-(3-fluorophenyl)ethyl]carbamic acid

[3-[cyclohexyl(2,2-dimethoxyethyl)amino]-3-oxopropyl]-[2-(3-fluorophenyl)ethyl]carbamic acid (PubChem CID 67545880) has the molecular formula C22H33FN2O5 and a molecular weight of 424.51 g/mol. Its IUPAC name is [3-[cyclohexyl(2,2-dimethoxyethyl)amino]-3-oxopropyl]-[2-(3-fluorophenyl)ethyl]carbamic acid.

Molecular Properties

Compound Name[3-[cyclohexyl(2,2-dimethoxyethyl)amino]-3-oxopropyl]-[2-(3-fluorophenyl)ethyl]carbamic acid
PubChem CID67545880
Molecular FormulaC22H33FN2O5
Molecular Weight424.51 g/mol
Exact Mass424.24
IUPAC Name[3-[cyclohexyl(2,2-dimethoxyethyl)amino]-3-oxopropyl]-[2-(3-fluorophenyl)ethyl]carbamic acid
SMILESCOC(CN(C(=O)CCN(CCc1cccc(F)c1)C(=O)O)C1CCCCC1)OC
InChIInChI=1S/C22H33FN2O5/c1-29-21(30-2)16-25(19-9-4-3-5-10-19)20(26)12-14-24(22(27)28)13-11-17-7-6-8-18(23)15-17/h6-8,15,19,21H,3-5,9-14,16H2,1-2H3,(H,27,28)
InChIKeyUJZSXJBTGVHWQA-UHFFFAOYSA-N
XLogP3.52
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.51
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-(2-aminophenyl)-N-cyclopentyl-N-[2-(3-fluorophenyl)ethyl]propanamide;hydrochloride
CID 120611880
[(1S,2R)-2-aminocyclopentyl]-[2-(3-fluorophenyl)ethyl]carbamic acid
CID 69165945
N-cyclohexyl-N-(2,2-dimethoxyethyl)-3-[2-[3-(2-methyltetrazol-5-yl)phenyl]ethoxy]propanamide
CID 59290471
3-[2-[3-[2-[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]ethyl]phenyl]ethoxy]-N-cyclopropyl-N-(2,2-dimethoxyethyl)propanamide
CID 129049932
N-cyclopentyl-N-[2-(3-fluorophenyl)ethyl]pyrrolidine-3-carboxamide;hydrochloride
CID 119821577
N-cyclopentyl-N-ethyl-2-(3-fluorophenyl)acetamide
CID 86926971
benzyl N-[3-[cyclohexyl(2-oxoethyl)amino]-3-oxopropyl]-N-(2-phenylethyl)carbamate
CID 59224565
benzyl N-[3-[cycloheptyl(2-oxoethyl)amino]-3-oxopropyl]-N-(2-phenylethyl)carbamate
CID 59224555
1-cyclohexyl-3-[2-(3-fluorophenyl)ethyl]-1-methylurea
CID 108901132
[2-(tert-butylamino)cyclopentyl]-[2-(3-fluorophenyl)ethyl]carbamic acid
CID 67338341
4-[[cyclopentyl-[2-(3-fluorophenyl)ethyl]carbamoyl]amino]cyclohexane-1-carboxylic acid
CID 122024382
3-[cyclopropyl-[(3-fluorophenyl)methyl]amino]-3-oxopropanoic acid
CID 55049064

Frequently Asked Questions

What is the IUPAC name of [3-[cyclohexyl(2,2-dimethoxyethyl)amino]-3-oxopropyl]-[2-(3-fluorophenyl)ethyl]carbamic acid?
The IUPAC name of [3-[cyclohexyl(2,2-dimethoxyethyl)amino]-3-oxopropyl]-[2-(3-fluorophenyl)ethyl]carbamic acid (CID 67545880) is [3-[cyclohexyl(2,2-dimethoxyethyl)amino]-3-oxopropyl]-[2-(3-fluorophenyl)ethyl]carbamic acid.
What is the SMILES notation for [3-[cyclohexyl(2,2-dimethoxyethyl)amino]-3-oxopropyl]-[2-(3-fluorophenyl)ethyl]carbamic acid?
The canonical SMILES for [3-[cyclohexyl(2,2-dimethoxyethyl)amino]-3-oxopropyl]-[2-(3-fluorophenyl)ethyl]carbamic acid is COC(CN(C(=O)CCN(CCc1cccc(F)c1)C(=O)O)C1CCCCC1)OC.
What is the InChIKey of [3-[cyclohexyl(2,2-dimethoxyethyl)amino]-3-oxopropyl]-[2-(3-fluorophenyl)ethyl]carbamic acid?
The InChIKey is UJZSXJBTGVHWQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33FN2O5/c1-29-21(30-2)16-25(19-9-4-3-5-10-19)20(26)12-14-24(22(27)28)13-11-17-7-6-8-18(23)15-17/h6-8,15,19,21H,3-5,9-14,16H2,1-2H3,(H,27,28).
What are the key properties of [3-[cyclohexyl(2,2-dimethoxyethyl)amino]-3-oxopropyl]-[2-(3-fluorophenyl)ethyl]carbamic acid?
[3-[cyclohexyl(2,2-dimethoxyethyl)amino]-3-oxopropyl]-[2-(3-fluorophenyl)ethyl]carbamic acid has a molecular weight of 424.51 g/mol, XLogP of 3.52, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[cyclohexyl(2,2-dimethoxyethyl)amino]-3-oxopropyl]-[2-(3-fluorophenyl)ethyl]carbamic acid is sourced from PubChem (CID 67545880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).