3-[1-[4-(2,6-dimethylphenoxy)butanoyl]piperidin-4-yl]-1,1-dimethylurea

C20H31N3O3 — CID 108565372

IUPAC3-[1-[4-(2,6-dimethylphenoxy)butanoyl]piperidin-4-yl]-1,1-dimethylurea
SMILESCc1cccc(C)c1OCCCC(=O)N1CCC(NC(=O)N(C)C)CC1
InChIInChI=1S/C20H31N3O3/c1-15-7-5-8-16(2)19(15)26-14-6-9-18(24)23-12-10-17(11-13-23)21-20(25)22(3)4/h5,7-8,17H,6,9-14H2,1-4H3,(H,21,25)
InChIKeyBQSHWQNAUCKBQB-UHFFFAOYSA-N
MW361.49 g/mol
LogP2.72
Rot. Bonds6

About 3-[1-[4-(2,6-dimethylphenoxy)butanoyl]piperidin-4-yl]-1,1-dimethylurea

3-[1-[4-(2,6-dimethylphenoxy)butanoyl]piperidin-4-yl]-1,1-dimethylurea (PubChem CID 108565372) has the molecular formula C20H31N3O3 and a molecular weight of 361.49 g/mol. Its IUPAC name is 3-[1-[4-(2,6-dimethylphenoxy)butanoyl]piperidin-4-yl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[1-[4-(2,6-dimethylphenoxy)butanoyl]piperidin-4-yl]-1,1-dimethylurea
PubChem CID108565372
Molecular FormulaC20H31N3O3
Molecular Weight361.49 g/mol
Exact Mass361.24
IUPAC Name3-[1-[4-(2,6-dimethylphenoxy)butanoyl]piperidin-4-yl]-1,1-dimethylurea
SMILESCc1cccc(C)c1OCCCC(=O)N1CCC(NC(=O)N(C)C)CC1
InChIInChI=1S/C20H31N3O3/c1-15-7-5-8-16(2)19(15)26-14-6-9-18(24)23-12-10-17(11-13-23)21-20(25)22(3)4/h5,7-8,17H,6,9-14H2,1-4H3,(H,21,25)
InChIKeyBQSHWQNAUCKBQB-UHFFFAOYSA-N
XLogP2.72
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 52.72
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

2,2-dichloro-N-[1-[4-(2,6-dimethylphenoxy)butanoyl]piperidin-4-yl]acetamide
CID 108565365
prop-2-enyl N-[1-[4-(2,6-dimethylphenoxy)butanoyl]piperidin-4-yl]carbamate
CID 108565374
2-chloro-N-[1-[4-(2,6-dimethylphenoxy)butanoyl]piperidin-4-yl]benzamide
CID 108550822
N-[1-[4-(2,6-dimethylphenoxy)butanoyl]piperidin-4-yl]pyridine-3-carboxamide
CID 108548470
N-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-4-(2,6-dimethylphenoxy)butanamide
CID 108561132
1-(4-butanoylpiperazin-1-yl)-4-(2,6-dimethylphenoxy)butan-1-one
CID 108569037
N-[1-[4-(2,6-dimethylphenoxy)butanoyl]piperidin-4-yl]-4-methylbenzenesulfonamide
CID 108565354
2-methylpropyl 4-[4-(2,6-dimethylphenoxy)butanoylamino]piperidine-1-carboxylate
CID 108561128
4-(2,6-dimethylphenoxy)-1-[4-(3-methoxypropanoyl)piperazin-1-yl]butan-1-one
CID 108536173
4-(2,6-dimethylphenoxy)-N-[1-[2-(4-methoxyphenyl)acetyl]piperidin-4-yl]butanamide
CID 108553492
N-[1-(3,4-dimethylbenzoyl)piperidin-4-yl]-4-(2,6-dimethylphenoxy)butanamide
CID 108553531
1,1-dimethyl-3-[1-(2-methylbenzoyl)piperidin-4-yl]urea
CID 108566970

Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-(2,6-dimethylphenoxy)butanoyl]piperidin-4-yl]-1,1-dimethylurea?
The IUPAC name of 3-[1-[4-(2,6-dimethylphenoxy)butanoyl]piperidin-4-yl]-1,1-dimethylurea (CID 108565372) is 3-[1-[4-(2,6-dimethylphenoxy)butanoyl]piperidin-4-yl]-1,1-dimethylurea.
What is the SMILES notation for 3-[1-[4-(2,6-dimethylphenoxy)butanoyl]piperidin-4-yl]-1,1-dimethylurea?
The canonical SMILES for 3-[1-[4-(2,6-dimethylphenoxy)butanoyl]piperidin-4-yl]-1,1-dimethylurea is Cc1cccc(C)c1OCCCC(=O)N1CCC(NC(=O)N(C)C)CC1.
What is the InChIKey of 3-[1-[4-(2,6-dimethylphenoxy)butanoyl]piperidin-4-yl]-1,1-dimethylurea?
The InChIKey is BQSHWQNAUCKBQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O3/c1-15-7-5-8-16(2)19(15)26-14-6-9-18(24)23-12-10-17(11-13-23)21-20(25)22(3)4/h5,7-8,17H,6,9-14H2,1-4H3,(H,21,25).
What are the key properties of 3-[1-[4-(2,6-dimethylphenoxy)butanoyl]piperidin-4-yl]-1,1-dimethylurea?
3-[1-[4-(2,6-dimethylphenoxy)butanoyl]piperidin-4-yl]-1,1-dimethylurea has a molecular weight of 361.49 g/mol, XLogP of 2.72, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[4-(2,6-dimethylphenoxy)butanoyl]piperidin-4-yl]-1,1-dimethylurea is sourced from PubChem (CID 108565372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).