N-[1-(4-chlorophenyl)-1-methoxypropan-2-yl]-2-ethyl-2-(hydroxymethyl)pyrrolidine-1-carboxamide

C18H27ClN2O3 — CID 136534556

IUPACN-[1-(4-chlorophenyl)-1-methoxypropan-2-yl]-2-ethyl-2-(hydroxymethyl)pyrrolidine-1-carboxamide
SMILESCCC1(CO)CCCN1C(=O)NC(C)C(OC)c1ccc(Cl)cc1
InChIInChI=1S/C18H27ClN2O3/c1-4-18(12-22)10-5-11-21(18)17(23)20-13(2)16(24-3)14-6-8-15(19)9-7-14/h6-9,13,16,22H,4-5,10-12H2,1-3H3,(H,20,23)
InChIKeyMVLWJOOZSNGEOV-UHFFFAOYSA-N
MW354.88 g/mol
LogP3.36
Rot. Bonds6

About N-[1-(4-chlorophenyl)-1-methoxypropan-2-yl]-2-ethyl-2-(hydroxymethyl)pyrrolidine-1-carboxamide

N-[1-(4-chlorophenyl)-1-methoxypropan-2-yl]-2-ethyl-2-(hydroxymethyl)pyrrolidine-1-carboxamide (PubChem CID 136534556) has the molecular formula C18H27ClN2O3 and a molecular weight of 354.88 g/mol. Its IUPAC name is N-[1-(4-chlorophenyl)-1-methoxypropan-2-yl]-2-ethyl-2-(hydroxymethyl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound NameN-[1-(4-chlorophenyl)-1-methoxypropan-2-yl]-2-ethyl-2-(hydroxymethyl)pyrrolidine-1-carboxamide
PubChem CID136534556
Molecular FormulaC18H27ClN2O3
Molecular Weight354.88 g/mol
Exact Mass354.17
IUPAC NameN-[1-(4-chlorophenyl)-1-methoxypropan-2-yl]-2-ethyl-2-(hydroxymethyl)pyrrolidine-1-carboxamide
SMILESCCC1(CO)CCCN1C(=O)NC(C)C(OC)c1ccc(Cl)cc1
InChIInChI=1S/C18H27ClN2O3/c1-4-18(12-22)10-5-11-21(18)17(23)20-13(2)16(24-3)14-6-8-15(19)9-7-14/h6-9,13,16,22H,4-5,10-12H2,1-3H3,(H,20,23)
InChIKeyMVLWJOOZSNGEOV-UHFFFAOYSA-N
XLogP3.36
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.88
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-(4-Chlorophenyl)-N-ethyl-2-oxo-1,3-oxazolidine-3-carboximidic acid
CID 214984
3-Oxazolidinecarboxamide, 5-(4-chlorophenyl)-N-(1-methylethyl)-2-oxo-
CID 214985
1-[2-(4-Chloro-3-fluorophenyl)-2-hydroxyethyl]-3-(1-ethylpiperidin-4-yl)urea
CID 75435597
1-[2-(4-Chloro-3-fluorophenyl)-2-hydroxyethyl]-3-cyclopent-3-en-1-ylurea
CID 75435604
1-[2-(3-Chlorophenyl)-2-methoxyethyl]-3-(2-hydroxy-2-methylpropyl)urea
CID 71867645
1-[(2R)-2-(3-chlorophenyl)-2-methoxyethyl]-3-propan-2-ylurea
CID 96566350
1-[(2R)-2-(2-chlorophenyl)-2-methoxyethyl]-3-propan-2-ylurea
CID 99601565
1-[2-(4-Chlorophenyl)-2-methoxyethyl]-5-(hydroxymethyl)pyrrolidin-3-ol
CID 121537635
1-[(2R)-2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-3-[(1S)-1-(3-cyclononyloxolan-2-yl)ethyl]urea
CID 155019234
N-[2-(4-fluorophenyl)-2-methoxyethyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 71867519
1-[2-(4-Chloro-3-fluorophenyl)-2-hydroxyethyl]-3-[1-(oxolan-3-yl)ethyl]urea
CID 75394148
1-[2-(4-Chloro-3-fluorophenyl)-2-hydroxyethyl]-3-(2-methoxy-2-methylpropyl)urea
CID 75435552

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-chlorophenyl)-1-methoxypropan-2-yl]-2-ethyl-2-(hydroxymethyl)pyrrolidine-1-carboxamide?
The IUPAC name of N-[1-(4-chlorophenyl)-1-methoxypropan-2-yl]-2-ethyl-2-(hydroxymethyl)pyrrolidine-1-carboxamide (CID 136534556) is N-[1-(4-chlorophenyl)-1-methoxypropan-2-yl]-2-ethyl-2-(hydroxymethyl)pyrrolidine-1-carboxamide.
What is the SMILES notation for N-[1-(4-chlorophenyl)-1-methoxypropan-2-yl]-2-ethyl-2-(hydroxymethyl)pyrrolidine-1-carboxamide?
The canonical SMILES for N-[1-(4-chlorophenyl)-1-methoxypropan-2-yl]-2-ethyl-2-(hydroxymethyl)pyrrolidine-1-carboxamide is CCC1(CO)CCCN1C(=O)NC(C)C(OC)c1ccc(Cl)cc1.
What is the InChIKey of N-[1-(4-chlorophenyl)-1-methoxypropan-2-yl]-2-ethyl-2-(hydroxymethyl)pyrrolidine-1-carboxamide?
The InChIKey is MVLWJOOZSNGEOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27ClN2O3/c1-4-18(12-22)10-5-11-21(18)17(23)20-13(2)16(24-3)14-6-8-15(19)9-7-14/h6-9,13,16,22H,4-5,10-12H2,1-3H3,(H,20,23).
What are the key properties of N-[1-(4-chlorophenyl)-1-methoxypropan-2-yl]-2-ethyl-2-(hydroxymethyl)pyrrolidine-1-carboxamide?
N-[1-(4-chlorophenyl)-1-methoxypropan-2-yl]-2-ethyl-2-(hydroxymethyl)pyrrolidine-1-carboxamide has a molecular weight of 354.88 g/mol, XLogP of 3.36, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-chlorophenyl)-1-methoxypropan-2-yl]-2-ethyl-2-(hydroxymethyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 136534556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).