1-[3-chloro-2-(2-methoxyethoxy)phenyl]-3-[[(2S)-oxolan-2-yl]methyl]urea

C15H21ClN2O4 — CID 95177667

IUPAC1-[3-chloro-2-(2-methoxyethoxy)phenyl]-3-[[(2S)-oxolan-2-yl]methyl]urea
SMILESCOCCOc1c(Cl)cccc1NC(=O)NC[C@@H]1CCCO1
InChIInChI=1S/C15H21ClN2O4/c1-20-8-9-22-14-12(16)5-2-6-13(14)18-15(19)17-10-11-4-3-7-21-11/h2,5-6,11H,3-4,7-10H2,1H3,(H2,17,18,19)/t11-/m0/s1
InChIKeyRGSVUMRXZYIMGO-NSHDSACASA-N
MW328.80 g/mol
LogP2.67
Rot. Bonds7

About 1-[3-chloro-2-(2-methoxyethoxy)phenyl]-3-[[(2S)-oxolan-2-yl]methyl]urea

1-[3-chloro-2-(2-methoxyethoxy)phenyl]-3-[[(2S)-oxolan-2-yl]methyl]urea (PubChem CID 95177667) has the molecular formula C15H21ClN2O4 and a molecular weight of 328.80 g/mol. Its IUPAC name is 1-[3-chloro-2-(2-methoxyethoxy)phenyl]-3-[[(2S)-oxolan-2-yl]methyl]urea.

Molecular Properties

Compound Name1-[3-chloro-2-(2-methoxyethoxy)phenyl]-3-[[(2S)-oxolan-2-yl]methyl]urea
PubChem CID95177667
Molecular FormulaC15H21ClN2O4
Molecular Weight328.80 g/mol
Exact Mass328.12
IUPAC Name1-[3-chloro-2-(2-methoxyethoxy)phenyl]-3-[[(2S)-oxolan-2-yl]methyl]urea
SMILESCOCCOc1c(Cl)cccc1NC(=O)NC[C@@H]1CCCO1
InChIInChI=1S/C15H21ClN2O4/c1-20-8-9-22-14-12(16)5-2-6-13(14)18-15(19)17-10-11-4-3-7-21-11/h2,5-6,11H,3-4,7-10H2,1H3,(H2,17,18,19)/t11-/m0/s1
InChIKeyRGSVUMRXZYIMGO-NSHDSACASA-N
XLogP2.67
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.80
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2-methoxy-3-pyridinyl)-3-(oxolan-2-ylmethyl)urea
CID 47042572
methyl 4-chloro-3-(oxolan-2-ylmethylcarbamoylamino)benzoate
CID 110706569
1-(2-ethylphenyl)-3-(oxolan-2-ylmethyl)urea
CID 3764609
1-(4-chloro-2-methoxy-5-methylphenyl)-3-(oxolan-2-ylmethyl)urea
CID 47196268
1-(2-ethoxyphenyl)-3-(oxolan-2-ylmethyl)urea
CID 47195849
1-(2-methylsulfanylphenyl)-3-[[(2S)-oxolan-2-yl]methyl]urea
CID 92967958
1-(oxolan-2-ylmethyl)-3-(5,6,7,8-tetrahydronaphthalen-1-yl)urea
CID 47032264
1-(2-iodophenyl)-3-(oxolan-2-ylmethyl)urea
CID 47193009
N-[3-chloro-2-[[(2S)-oxolan-2-yl]methoxy]phenyl]-3-(2-phenoxyethoxy)benzamide
CID 42427203
1-(5-chloro-2-methylphenyl)-3-[[(2R)-oxolan-2-yl]methyl]urea
CID 51427378
1-[2-methyl-3-(2,2,2-trifluoroethoxy)phenyl]-3-(oxolan-2-ylmethyl)urea
CID 56824446
1-(3-chloro-2-methylphenyl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 800709

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-2-(2-methoxyethoxy)phenyl]-3-[[(2S)-oxolan-2-yl]methyl]urea?
The IUPAC name of 1-[3-chloro-2-(2-methoxyethoxy)phenyl]-3-[[(2S)-oxolan-2-yl]methyl]urea (CID 95177667) is 1-[3-chloro-2-(2-methoxyethoxy)phenyl]-3-[[(2S)-oxolan-2-yl]methyl]urea.
What is the SMILES notation for 1-[3-chloro-2-(2-methoxyethoxy)phenyl]-3-[[(2S)-oxolan-2-yl]methyl]urea?
The canonical SMILES for 1-[3-chloro-2-(2-methoxyethoxy)phenyl]-3-[[(2S)-oxolan-2-yl]methyl]urea is COCCOc1c(Cl)cccc1NC(=O)NC[C@@H]1CCCO1.
What is the InChIKey of 1-[3-chloro-2-(2-methoxyethoxy)phenyl]-3-[[(2S)-oxolan-2-yl]methyl]urea?
The InChIKey is RGSVUMRXZYIMGO-NSHDSACASA-N. The full InChI is InChI=1S/C15H21ClN2O4/c1-20-8-9-22-14-12(16)5-2-6-13(14)18-15(19)17-10-11-4-3-7-21-11/h2,5-6,11H,3-4,7-10H2,1H3,(H2,17,18,19)/t11-/m0/s1.
What are the key properties of 1-[3-chloro-2-(2-methoxyethoxy)phenyl]-3-[[(2S)-oxolan-2-yl]methyl]urea?
1-[3-chloro-2-(2-methoxyethoxy)phenyl]-3-[[(2S)-oxolan-2-yl]methyl]urea has a molecular weight of 328.80 g/mol, XLogP of 2.67, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-2-(2-methoxyethoxy)phenyl]-3-[[(2S)-oxolan-2-yl]methyl]urea is sourced from PubChem (CID 95177667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).