1-[3-(4-chlorophenoxy)propyl]-1-methyl-3-[2-[(2R)-1-methylpyrrolidin-2-yl]ethyl]urea

C18H28ClN3O2 — CID 126442594

IUPAC1-[3-(4-chlorophenoxy)propyl]-1-methyl-3-[2-[(2R)-1-methylpyrrolidin-2-yl]ethyl]urea
SMILESCN(CCCOc1ccc(Cl)cc1)C(=O)NCC[C@H]1CCCN1C
InChIInChI=1S/C18H28ClN3O2/c1-21-12-3-5-16(21)10-11-20-18(23)22(2)13-4-14-24-17-8-6-15(19)7-9-17/h6-9,16H,3-5,10-14H2,1-2H3,(H,20,23)/t16-/m1/s1
InChIKeyHFKNNKPLUOACDW-MRXNPFEDSA-N
MW353.89 g/mol
LogP3.23
Rot. Bonds8

About 1-[3-(4-chlorophenoxy)propyl]-1-methyl-3-[2-[(2R)-1-methylpyrrolidin-2-yl]ethyl]urea

1-[3-(4-chlorophenoxy)propyl]-1-methyl-3-[2-[(2R)-1-methylpyrrolidin-2-yl]ethyl]urea (PubChem CID 126442594) has the molecular formula C18H28ClN3O2 and a molecular weight of 353.89 g/mol. Its IUPAC name is 1-[3-(4-chlorophenoxy)propyl]-1-methyl-3-[2-[(2R)-1-methylpyrrolidin-2-yl]ethyl]urea.

Molecular Properties

Compound Name1-[3-(4-chlorophenoxy)propyl]-1-methyl-3-[2-[(2R)-1-methylpyrrolidin-2-yl]ethyl]urea
PubChem CID126442594
Molecular FormulaC18H28ClN3O2
Molecular Weight353.89 g/mol
Exact Mass353.19
IUPAC Name1-[3-(4-chlorophenoxy)propyl]-1-methyl-3-[2-[(2R)-1-methylpyrrolidin-2-yl]ethyl]urea
SMILESCN(CCCOc1ccc(Cl)cc1)C(=O)NCC[C@H]1CCCN1C
InChIInChI=1S/C18H28ClN3O2/c1-21-12-3-5-16(21)10-11-20-18(23)22(2)13-4-14-24-17-8-6-15(19)7-9-17/h6-9,16H,3-5,10-14H2,1-2H3,(H,20,23)/t16-/m1/s1
InChIKeyHFKNNKPLUOACDW-MRXNPFEDSA-N
XLogP3.23
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.89
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(3-chlorophenoxy)ethyl]-1-methyl-3-[(1-methylpiperidin-2-yl)methyl]urea
CID 119071979
(2R)-2-[2-[2-(4-chlorophenoxy)phenoxy]ethyl]-1-methylpyrrolidine
CID 124942694
1-[4-[2-(1-methylpyrrolidin-2-yl)ethoxy]phenyl]ethanone
CID 61100979
1-[2-[2-(4-chlorophenoxy)ethyl-methylamino]-2-oxoethyl]pyrrolidine-2-carboxylic acid
CID 119909016
1-[(3-ethoxyphenyl)methyl]-1-ethyl-3-[2-(1-methylpyrrolidin-2-yl)ethyl]urea
CID 119061084
1-(4-chloro-2-fluorophenyl)-3-[2-(1-methylpyrrolidin-2-yl)ethyl]urea
CID 72890023
N-methyl-N-[2-(4-methylphenoxy)ethyl]-2-[(2R)-1-methylpyrrolidin-2-yl]ethanamine
CID 91829662
1-[3-(4-chlorophenoxy)propyl]-3-(1-methoxypropan-2-yl)-1-methylurea
CID 119068006
1-methyl-3-[4-(4-methylpiperazin-1-yl)butyl]-1-[3-(4-methylsulfonylphenoxy)propyl]urea
CID 56527340
N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide
CID 70840667
4-chloro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzenesulfonamide
CID 3527050
(2S)-1-[3-(4-chlorophenoxy)propanoyl]pyrrolidine-2-carboxylic acid
CID 92924493

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-chlorophenoxy)propyl]-1-methyl-3-[2-[(2R)-1-methylpyrrolidin-2-yl]ethyl]urea?
The IUPAC name of 1-[3-(4-chlorophenoxy)propyl]-1-methyl-3-[2-[(2R)-1-methylpyrrolidin-2-yl]ethyl]urea (CID 126442594) is 1-[3-(4-chlorophenoxy)propyl]-1-methyl-3-[2-[(2R)-1-methylpyrrolidin-2-yl]ethyl]urea.
What is the SMILES notation for 1-[3-(4-chlorophenoxy)propyl]-1-methyl-3-[2-[(2R)-1-methylpyrrolidin-2-yl]ethyl]urea?
The canonical SMILES for 1-[3-(4-chlorophenoxy)propyl]-1-methyl-3-[2-[(2R)-1-methylpyrrolidin-2-yl]ethyl]urea is CN(CCCOc1ccc(Cl)cc1)C(=O)NCC[C@H]1CCCN1C.
What is the InChIKey of 1-[3-(4-chlorophenoxy)propyl]-1-methyl-3-[2-[(2R)-1-methylpyrrolidin-2-yl]ethyl]urea?
The InChIKey is HFKNNKPLUOACDW-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H28ClN3O2/c1-21-12-3-5-16(21)10-11-20-18(23)22(2)13-4-14-24-17-8-6-15(19)7-9-17/h6-9,16H,3-5,10-14H2,1-2H3,(H,20,23)/t16-/m1/s1.
What are the key properties of 1-[3-(4-chlorophenoxy)propyl]-1-methyl-3-[2-[(2R)-1-methylpyrrolidin-2-yl]ethyl]urea?
1-[3-(4-chlorophenoxy)propyl]-1-methyl-3-[2-[(2R)-1-methylpyrrolidin-2-yl]ethyl]urea has a molecular weight of 353.89 g/mol, XLogP of 3.23, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-chlorophenoxy)propyl]-1-methyl-3-[2-[(2R)-1-methylpyrrolidin-2-yl]ethyl]urea is sourced from PubChem (CID 126442594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).