1-[(1R)-1-(2,4-dimethoxyphenyl)ethyl]-3-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]butyl]urea

C22H37N3O3 — CID 98953347

IUPAC1-[(1R)-1-(2,4-dimethoxyphenyl)ethyl]-3-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]butyl]urea
SMILESCOc1ccc([C@@H](C)NC(=O)NCCCCN2C[C@H](C)C[C@H](C)C2)c(OC)c1
InChIInChI=1S/C22H37N3O3/c1-16-12-17(2)15-25(14-16)11-7-6-10-23-22(26)24-18(3)20-9-8-19(27-4)13-21(20)28-5/h8-9,13,16-18H,6-7,10-12,14-15H2,1-5H3,(H2,23,24,26)/t16-,17+,18-/m1/s1
InChIKeyMSSRICLKSTZNHL-FGTMMUONSA-N
MW391.56 g/mol
LogP3.82
Rot. Bonds9

About 1-[(1R)-1-(2,4-dimethoxyphenyl)ethyl]-3-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]butyl]urea

1-[(1R)-1-(2,4-dimethoxyphenyl)ethyl]-3-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]butyl]urea (PubChem CID 98953347) has the molecular formula C22H37N3O3 and a molecular weight of 391.56 g/mol. Its IUPAC name is 1-[(1R)-1-(2,4-dimethoxyphenyl)ethyl]-3-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]butyl]urea.

Molecular Properties

Compound Name1-[(1R)-1-(2,4-dimethoxyphenyl)ethyl]-3-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]butyl]urea
PubChem CID98953347
Molecular FormulaC22H37N3O3
Molecular Weight391.56 g/mol
Exact Mass391.28
IUPAC Name1-[(1R)-1-(2,4-dimethoxyphenyl)ethyl]-3-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]butyl]urea
SMILESCOc1ccc([C@@H](C)NC(=O)NCCCCN2C[C@H](C)C[C@H](C)C2)c(OC)c1
InChIInChI=1S/C22H37N3O3/c1-16-12-17(2)15-25(14-16)11-7-6-10-23-22(26)24-18(3)20-9-8-19(27-4)13-21(20)28-5/h8-9,13,16-18H,6-7,10-12,14-15H2,1-5H3,(H2,23,24,26)/t16-,17+,18-/m1/s1
InChIKeyMSSRICLKSTZNHL-FGTMMUONSA-N
XLogP3.82
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.56
LogP ≤ 53.82
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-[1-(2,4-dimethoxyphenyl)ethyl]-3-[4-(3,5-dimethylpiperidin-1-yl)butyl]urea
CID 47048402
2-(2,5-dimethoxyphenyl)-N-[3-(3,5-dimethylpiperidin-1-yl)propyl]acetamide
CID 78879562
N-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]butyl]-3-methoxybenzamide
CID 94123444
N-[1-(2,4-dimethoxyphenyl)ethyl]-2-(4-methylpiperidin-1-yl)acetamide
CID 78870898
1-[3-(3,5-dimethylpiperidin-1-yl)propyl]-3-[1-(3-sulfamoylphenyl)ethyl]urea
CID 55743624
1-butan-2-yl-3-[1-(2,4-dimethoxyphenyl)ethyl]urea
CID 47216355
(2S)-N-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propyl]-2-(3-methoxyphenoxy)butanamide
CID 28631887
1-[(1S)-1-(2-bromo-4-methoxyphenyl)ethyl]-3-(3-hydroxybutyl)urea
CID 75518192
1-[1-(2,4-dimethoxyphenyl)ethyl]-3-[2-(pyridin-2-ylamino)ethyl]urea
CID 51083709
1-[(1R)-1-(2,4-dimethoxyphenyl)ethyl]-3-[2-(6-methyl-3-pyridinyl)ethyl]urea
CID 96516422
2-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]butylcarbamoylamino]propanediamide
CID 94050726
(2S)-2-(3-chlorophenoxy)-N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]propanamide
CID 99952072

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(2,4-dimethoxyphenyl)ethyl]-3-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]butyl]urea?
The IUPAC name of 1-[(1R)-1-(2,4-dimethoxyphenyl)ethyl]-3-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]butyl]urea (CID 98953347) is 1-[(1R)-1-(2,4-dimethoxyphenyl)ethyl]-3-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]butyl]urea.
What is the SMILES notation for 1-[(1R)-1-(2,4-dimethoxyphenyl)ethyl]-3-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]butyl]urea?
The canonical SMILES for 1-[(1R)-1-(2,4-dimethoxyphenyl)ethyl]-3-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]butyl]urea is COc1ccc([C@@H](C)NC(=O)NCCCCN2C[C@H](C)C[C@H](C)C2)c(OC)c1.
What is the InChIKey of 1-[(1R)-1-(2,4-dimethoxyphenyl)ethyl]-3-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]butyl]urea?
The InChIKey is MSSRICLKSTZNHL-FGTMMUONSA-N. The full InChI is InChI=1S/C22H37N3O3/c1-16-12-17(2)15-25(14-16)11-7-6-10-23-22(26)24-18(3)20-9-8-19(27-4)13-21(20)28-5/h8-9,13,16-18H,6-7,10-12,14-15H2,1-5H3,(H2,23,24,26)/t16-,17+,18-/m1/s1.
What are the key properties of 1-[(1R)-1-(2,4-dimethoxyphenyl)ethyl]-3-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]butyl]urea?
1-[(1R)-1-(2,4-dimethoxyphenyl)ethyl]-3-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]butyl]urea has a molecular weight of 391.56 g/mol, XLogP of 3.82, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-(2,4-dimethoxyphenyl)ethyl]-3-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]butyl]urea is sourced from PubChem (CID 98953347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).