1-[1-[(2R)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]pyrrolidin-3-yl]-1,3,3-trimethylurea

C16H23Cl2N3O2 — CID 167928518

IUPAC1-[1-[(2R)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]pyrrolidin-3-yl]-1,3,3-trimethylurea
SMILESCN(C)C(=O)N(C)C1CCN(C[C@H](O)c2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C16H23Cl2N3O2/c1-19(2)16(23)20(3)12-6-7-21(9-12)10-15(22)11-4-5-13(17)14(18)8-11/h4-5,8,12,15,22H,6-7,9-10H2,1-3H3/t12?,15-/m0/s1
InChIKeyOGHKQSQGTFRSBS-CVRLYYSRSA-N
MW360.29 g/mol
LogP2.71
Rot. Bonds4

About 1-[1-[(2R)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]pyrrolidin-3-yl]-1,3,3-trimethylurea

1-[1-[(2R)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]pyrrolidin-3-yl]-1,3,3-trimethylurea (PubChem CID 167928518) has the molecular formula C16H23Cl2N3O2 and a molecular weight of 360.29 g/mol. Its IUPAC name is 1-[1-[(2R)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]pyrrolidin-3-yl]-1,3,3-trimethylurea.

Molecular Properties

Compound Name1-[1-[(2R)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]pyrrolidin-3-yl]-1,3,3-trimethylurea
PubChem CID167928518
Molecular FormulaC16H23Cl2N3O2
Molecular Weight360.29 g/mol
Exact Mass359.12
IUPAC Name1-[1-[(2R)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]pyrrolidin-3-yl]-1,3,3-trimethylurea
SMILESCN(C)C(=O)N(C)C1CCN(C[C@H](O)c2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C16H23Cl2N3O2/c1-19(2)16(23)20(3)12-6-7-21(9-12)10-15(22)11-4-5-13(17)14(18)8-11/h4-5,8,12,15,22H,6-7,9-10H2,1-3H3/t12?,15-/m0/s1
InChIKeyOGHKQSQGTFRSBS-CVRLYYSRSA-N
XLogP2.71
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.29
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[1-[(2R)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]pyrrolidin-3-yl]-1,3,3-trimethylurea with MolForge

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Related Compounds

1-(3,4-dichlorophenyl)-2-(3-methylpiperidin-1-yl)ethanol
CID 82216087
1-(1-ethylpyrrolidin-3-yl)-1,3,3-trimethylurea
CID 67580612
N-[1-[2-(3-chlorophenyl)-2-hydroxyethyl]piperidin-4-yl]-N-methylmethanesulfonamide
CID 71986979
(4S)-4-(3,4-dichlorophenyl)-4-hydroxybutan-2-one
CID 101046383
[1-[(2R)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]piperidin-2-yl]methyl N-propan-2-ylcarbamate
CID 154851177
3-[[3-(3,4-dichlorophenyl)-3-hydroxypropyl]-methylamino]propanoic acid
CID 110830643
1-(3-bromophenyl)-2-[3-(diethylamino)pyrrolidin-1-yl]ethanol
CID 111490042
2-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-methylamino]acetic acid
CID 82548256
N-[4-[4-[benzoyl-(1-methylpiperidin-4-yl)amino]piperidin-1-yl]-2-(3,4-dichlorophenyl)butyl]-N-methylbenzamide
CID 69113639
N-[4-[4-[benzoyl(cyclohexyl)amino]piperidin-1-yl]-2-(3,4-dichlorophenyl)butyl]-N-methylbenzamide
CID 69113868
2-(3,4-dichlorophenyl)-N-[1-[4-(2-hydroxyethoxy)phenyl]-2-(3-hydroxypyrrolidin-1-yl)ethyl]-N-methylacetamide
CID 123155150
2-cyclohexyl-1-(3,4-dichlorophenyl)ethanol
CID 63426977

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2R)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]pyrrolidin-3-yl]-1,3,3-trimethylurea?
The IUPAC name of 1-[1-[(2R)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]pyrrolidin-3-yl]-1,3,3-trimethylurea (CID 167928518) is 1-[1-[(2R)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]pyrrolidin-3-yl]-1,3,3-trimethylurea.
What is the SMILES notation for 1-[1-[(2R)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]pyrrolidin-3-yl]-1,3,3-trimethylurea?
The canonical SMILES for 1-[1-[(2R)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]pyrrolidin-3-yl]-1,3,3-trimethylurea is CN(C)C(=O)N(C)C1CCN(C[C@H](O)c2ccc(Cl)c(Cl)c2)C1.
What is the InChIKey of 1-[1-[(2R)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]pyrrolidin-3-yl]-1,3,3-trimethylurea?
The InChIKey is OGHKQSQGTFRSBS-CVRLYYSRSA-N. The full InChI is InChI=1S/C16H23Cl2N3O2/c1-19(2)16(23)20(3)12-6-7-21(9-12)10-15(22)11-4-5-13(17)14(18)8-11/h4-5,8,12,15,22H,6-7,9-10H2,1-3H3/t12?,15-/m0/s1.
What are the key properties of 1-[1-[(2R)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]pyrrolidin-3-yl]-1,3,3-trimethylurea?
1-[1-[(2R)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]pyrrolidin-3-yl]-1,3,3-trimethylurea has a molecular weight of 360.29 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2R)-2-(3,4-dichlorophenyl)-2-hydroxyethyl]pyrrolidin-3-yl]-1,3,3-trimethylurea is sourced from PubChem (CID 167928518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).