1-[3-(4-chloro-3-methylphenoxy)-2-hydroxypropyl]-3-[1-(methoxymethyl)cyclopentyl]urea

C18H27ClN2O4 — CID 122560545

IUPAC1-[3-(4-chloro-3-methylphenoxy)-2-hydroxypropyl]-3-[1-(methoxymethyl)cyclopentyl]urea
SMILESCOCC1(NC(=O)NCC(O)COc2ccc(Cl)c(C)c2)CCCC1
InChIInChI=1S/C18H27ClN2O4/c1-13-9-15(5-6-16(13)19)25-11-14(22)10-20-17(23)21-18(12-24-2)7-3-4-8-18/h5-6,9,14,22H,3-4,7-8,10-12H2,1-2H3,(H2,20,21,23)
InChIKeyVIVXAEACVULVAB-UHFFFAOYSA-N
MW370.88 g/mol
LogP2.65
Rot. Bonds8

About 1-[3-(4-chloro-3-methylphenoxy)-2-hydroxypropyl]-3-[1-(methoxymethyl)cyclopentyl]urea

1-[3-(4-chloro-3-methylphenoxy)-2-hydroxypropyl]-3-[1-(methoxymethyl)cyclopentyl]urea (PubChem CID 122560545) has the molecular formula C18H27ClN2O4 and a molecular weight of 370.88 g/mol. Its IUPAC name is 1-[3-(4-chloro-3-methylphenoxy)-2-hydroxypropyl]-3-[1-(methoxymethyl)cyclopentyl]urea.

Molecular Properties

Compound Name1-[3-(4-chloro-3-methylphenoxy)-2-hydroxypropyl]-3-[1-(methoxymethyl)cyclopentyl]urea
PubChem CID122560545
Molecular FormulaC18H27ClN2O4
Molecular Weight370.88 g/mol
Exact Mass370.17
IUPAC Name1-[3-(4-chloro-3-methylphenoxy)-2-hydroxypropyl]-3-[1-(methoxymethyl)cyclopentyl]urea
SMILESCOCC1(NC(=O)NCC(O)COc2ccc(Cl)c(C)c2)CCCC1
InChIInChI=1S/C18H27ClN2O4/c1-13-9-15(5-6-16(13)19)25-11-14(22)10-20-17(23)21-18(12-24-2)7-3-4-8-18/h5-6,9,14,22H,3-4,7-8,10-12H2,1-2H3,(H2,20,21,23)
InChIKeyVIVXAEACVULVAB-UHFFFAOYSA-N
XLogP2.65
TPSA79.82 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.88
LogP ≤ 52.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-(4-chloro-3-methylphenoxy)-2-hydroxypropyl]-3-cyclohexylurea
CID 119060836
(2S)-1-(4-chloro-3-methylphenoxy)-3-(2-methoxyethylamino)propan-2-ol
CID 39372938
1-[(2S)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-(1-methylcyclohexyl)urea
CID 125438610
1-(4-chloro-3-methylphenoxy)-3-[[1-(2-hydroxyethyl)cyclopropyl]methylamino]propan-2-ol
CID 114756306
1-(4-chloro-3-methylphenoxy)-3-(ethylamino)propan-2-ol
CID 43166207
N-[(2S)-3-(4-chloro-3-methylphenoxy)-2-hydroxypropyl]-2-(2,5-dioxoimidazolidin-1-yl)acetamide
CID 97139392
1-(4-chloro-3-methylphenoxy)-3-(3-methoxypropylamino)propan-2-ol
CID 60633816
1-(4-chloro-3-methylphenoxy)-3-(piperidin-1-ylamino)propan-2-ol
CID 83013958
(2R)-1-(4-chloro-3-methylphenoxy)-3-[[(1R)-1-cyclopropylethyl]amino]propan-2-ol
CID 39840286
1-(4-chloro-3-methylphenoxy)-3-(2-methylpropylamino)propan-2-ol
CID 60635656
2-(4-chloro-3-methylphenoxy)-N-(2-hydroxybutyl)acetamide
CID 66937964
2-[1-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]cyclobutyl]acetic acid
CID 79844652

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-chloro-3-methylphenoxy)-2-hydroxypropyl]-3-[1-(methoxymethyl)cyclopentyl]urea?
The IUPAC name of 1-[3-(4-chloro-3-methylphenoxy)-2-hydroxypropyl]-3-[1-(methoxymethyl)cyclopentyl]urea (CID 122560545) is 1-[3-(4-chloro-3-methylphenoxy)-2-hydroxypropyl]-3-[1-(methoxymethyl)cyclopentyl]urea.
What is the SMILES notation for 1-[3-(4-chloro-3-methylphenoxy)-2-hydroxypropyl]-3-[1-(methoxymethyl)cyclopentyl]urea?
The canonical SMILES for 1-[3-(4-chloro-3-methylphenoxy)-2-hydroxypropyl]-3-[1-(methoxymethyl)cyclopentyl]urea is COCC1(NC(=O)NCC(O)COc2ccc(Cl)c(C)c2)CCCC1.
What is the InChIKey of 1-[3-(4-chloro-3-methylphenoxy)-2-hydroxypropyl]-3-[1-(methoxymethyl)cyclopentyl]urea?
The InChIKey is VIVXAEACVULVAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27ClN2O4/c1-13-9-15(5-6-16(13)19)25-11-14(22)10-20-17(23)21-18(12-24-2)7-3-4-8-18/h5-6,9,14,22H,3-4,7-8,10-12H2,1-2H3,(H2,20,21,23).
What are the key properties of 1-[3-(4-chloro-3-methylphenoxy)-2-hydroxypropyl]-3-[1-(methoxymethyl)cyclopentyl]urea?
1-[3-(4-chloro-3-methylphenoxy)-2-hydroxypropyl]-3-[1-(methoxymethyl)cyclopentyl]urea has a molecular weight of 370.88 g/mol, XLogP of 2.65, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-chloro-3-methylphenoxy)-2-hydroxypropyl]-3-[1-(methoxymethyl)cyclopentyl]urea is sourced from PubChem (CID 122560545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).