3-[[3-(cyclopentyloxymethyl)phenyl]methyl]-1-[[(2R)-oxolan-2-yl]methyl]-1-prop-2-ynylurea

C22H30N2O3 — CID 95765403

IUPAC3-[[3-(cyclopentyloxymethyl)phenyl]methyl]-1-[[(2R)-oxolan-2-yl]methyl]-1-prop-2-ynylurea
SMILESC#CCN(C[C@H]1CCCO1)C(=O)NCc1cccc(COC2CCCC2)c1
InChIInChI=1S/C22H30N2O3/c1-2-12-24(16-21-11-6-13-26-21)22(25)23-15-18-7-5-8-19(14-18)17-27-20-9-3-4-10-20/h1,5,7-8,14,20-21H,3-4,6,9-13,15-17H2,(H,23,25)/t21-/m1/s1
InChIKeyLWTNDBOADAHLRA-OAQYLSRUSA-N
MW370.49 g/mol
LogP3.47
Rot. Bonds8

About 3-[[3-(cyclopentyloxymethyl)phenyl]methyl]-1-[[(2R)-oxolan-2-yl]methyl]-1-prop-2-ynylurea

3-[[3-(cyclopentyloxymethyl)phenyl]methyl]-1-[[(2R)-oxolan-2-yl]methyl]-1-prop-2-ynylurea (PubChem CID 95765403) has the molecular formula C22H30N2O3 and a molecular weight of 370.49 g/mol. Its IUPAC name is 3-[[3-(cyclopentyloxymethyl)phenyl]methyl]-1-[[(2R)-oxolan-2-yl]methyl]-1-prop-2-ynylurea.

Molecular Properties

Compound Name3-[[3-(cyclopentyloxymethyl)phenyl]methyl]-1-[[(2R)-oxolan-2-yl]methyl]-1-prop-2-ynylurea
PubChem CID95765403
Molecular FormulaC22H30N2O3
Molecular Weight370.49 g/mol
Exact Mass370.23
IUPAC Name3-[[3-(cyclopentyloxymethyl)phenyl]methyl]-1-[[(2R)-oxolan-2-yl]methyl]-1-prop-2-ynylurea
SMILESC#CCN(C[C@H]1CCCO1)C(=O)NCc1cccc(COC2CCCC2)c1
InChIInChI=1S/C22H30N2O3/c1-2-12-24(16-21-11-6-13-26-21)22(25)23-15-18-7-5-8-19(14-18)17-27-20-9-3-4-10-20/h1,5,7-8,14,20-21H,3-4,6,9-13,15-17H2,(H,23,25)/t21-/m1/s1
InChIKeyLWTNDBOADAHLRA-OAQYLSRUSA-N
XLogP3.47
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.49
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[[3-(cyclopentyloxymethyl)phenyl]methyl]-1-[[(2R)-oxolan-2-yl]methyl]-1-prop-2-ynylurea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(oxolan-2-ylmethyl)-3-[3-(2-phenylethoxy)propyl]-1-prop-2-ynylurea
CID 71878513
3-[3-(3-fluoro-N-methylanilino)propyl]-1-[[(2R)-oxolan-2-yl]methyl]-1-prop-2-ynylurea
CID 95758277
2-methyl-1-[[3-(oxan-4-yloxymethyl)phenyl]methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111760970
1-[[(2R)-oxolan-2-yl]methyl]-3-prop-2-ynyl-1-(thiophen-2-ylmethyl)urea
CID 94179313
N-[[3-[(oxane-2-carbonylamino)methyl]phenyl]methyl]oxane-2-carboxamide
CID 127697163
4-fluoro-N-[[3-(oxan-4-yloxymethyl)phenyl]methyl]benzamide
CID 56786732
N-[[3-(methylsulfanylmethyl)phenyl]methyl]-2-[(2S)-oxolan-2-yl]acetamide
CID 99828041
1-[[3-(cyclopentyloxymethyl)phenyl]methyl]-3-[(1R,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]urea
CID 98849858
4-[benzyl(oxolan-2-ylmethyl)carbamoyl]benzoic acid
CID 119182310
3-[[4-[[bis(prop-2-ynyl)carbamoylamino]methyl]phenyl]methyl]-1,1-bis(prop-2-ynyl)urea
CID 129036255
3-[(2-methoxy-3-pyridinyl)methyl]-1,1-bis[[(2S)-oxolan-2-yl]methyl]urea
CID 94077984
3-[(3-ethoxy-4-methoxyphenyl)methyl]-1-(oxan-2-ylmethyl)-1-propylurea
CID 102557257

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(cyclopentyloxymethyl)phenyl]methyl]-1-[[(2R)-oxolan-2-yl]methyl]-1-prop-2-ynylurea?
The IUPAC name of 3-[[3-(cyclopentyloxymethyl)phenyl]methyl]-1-[[(2R)-oxolan-2-yl]methyl]-1-prop-2-ynylurea (CID 95765403) is 3-[[3-(cyclopentyloxymethyl)phenyl]methyl]-1-[[(2R)-oxolan-2-yl]methyl]-1-prop-2-ynylurea.
What is the SMILES notation for 3-[[3-(cyclopentyloxymethyl)phenyl]methyl]-1-[[(2R)-oxolan-2-yl]methyl]-1-prop-2-ynylurea?
The canonical SMILES for 3-[[3-(cyclopentyloxymethyl)phenyl]methyl]-1-[[(2R)-oxolan-2-yl]methyl]-1-prop-2-ynylurea is C#CCN(C[C@H]1CCCO1)C(=O)NCc1cccc(COC2CCCC2)c1.
What is the InChIKey of 3-[[3-(cyclopentyloxymethyl)phenyl]methyl]-1-[[(2R)-oxolan-2-yl]methyl]-1-prop-2-ynylurea?
The InChIKey is LWTNDBOADAHLRA-OAQYLSRUSA-N. The full InChI is InChI=1S/C22H30N2O3/c1-2-12-24(16-21-11-6-13-26-21)22(25)23-15-18-7-5-8-19(14-18)17-27-20-9-3-4-10-20/h1,5,7-8,14,20-21H,3-4,6,9-13,15-17H2,(H,23,25)/t21-/m1/s1.
What are the key properties of 3-[[3-(cyclopentyloxymethyl)phenyl]methyl]-1-[[(2R)-oxolan-2-yl]methyl]-1-prop-2-ynylurea?
3-[[3-(cyclopentyloxymethyl)phenyl]methyl]-1-[[(2R)-oxolan-2-yl]methyl]-1-prop-2-ynylurea has a molecular weight of 370.49 g/mol, XLogP of 3.47, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(cyclopentyloxymethyl)phenyl]methyl]-1-[[(2R)-oxolan-2-yl]methyl]-1-prop-2-ynylurea is sourced from PubChem (CID 95765403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).