1-methyl-1-(2-phenoxyethyl)-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]urea

C21H29N3O2S — CID 60606352

IUPAC1-methyl-1-(2-phenoxyethyl)-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]urea
SMILESCN(CCOc1ccccc1)C(=O)NCC1CCCN(Cc2cccs2)C1
InChIInChI=1S/C21H29N3O2S/c1-23(12-13-26-19-8-3-2-4-9-19)21(25)22-15-18-7-5-11-24(16-18)17-20-10-6-14-27-20/h2-4,6,8-10,14,18H,5,7,11-13,15-17H2,1H3,(H,22,25)
InChIKeyPAAXLDPWXKZPJV-UHFFFAOYSA-N
MW387.55 g/mol
LogP3.68
Rot. Bonds8

About 1-methyl-1-(2-phenoxyethyl)-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]urea

1-methyl-1-(2-phenoxyethyl)-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]urea (PubChem CID 60606352) has the molecular formula C21H29N3O2S and a molecular weight of 387.55 g/mol. Its IUPAC name is 1-methyl-1-(2-phenoxyethyl)-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]urea.

Molecular Properties

Compound Name1-methyl-1-(2-phenoxyethyl)-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]urea
PubChem CID60606352
Molecular FormulaC21H29N3O2S
Molecular Weight387.55 g/mol
Exact Mass387.20
IUPAC Name1-methyl-1-(2-phenoxyethyl)-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]urea
SMILESCN(CCOc1ccccc1)C(=O)NCC1CCCN(Cc2cccs2)C1
InChIInChI=1S/C21H29N3O2S/c1-23(12-13-26-19-8-3-2-4-9-19)21(25)22-15-18-7-5-11-24(16-18)17-20-10-6-14-27-20/h2-4,6,8-10,14,18H,5,7,11-13,15-17H2,1H3,(H,22,25)
InChIKeyPAAXLDPWXKZPJV-UHFFFAOYSA-N
XLogP3.68
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.55
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-methyl-1-(2-phenoxyethyl)-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]urea with MolForge

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Related Compounds

1-methyl-1-(2-phenoxyethyl)-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]urea
CID 60604714
1,2-dimethyl-1-(2-phenoxyethyl)-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine
CID 111274075
1-[(2-chlorophenyl)methyl]-1-methyl-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]urea
CID 49260983
N-methyl-N-[2-oxo-2-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methylamino]ethyl]benzamide
CID 49214789
1-methyl-1-(2-phenoxyethyl)-3-(thiophen-2-ylmethyl)urea
CID 134056756
2-(3-methylphenoxy)-N-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]propanamide
CID 49215548
N-[[(3S)-1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]cyclopentanecarboxamide
CID 94819121
(2S)-2-methyl-N-[[(3S)-1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]pentanamide
CID 95318380
3-amino-2-methyl-N-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]butanamide;dihydrochloride
CID 120503386
(2S)-1-methyl-N-[[(3S)-1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]piperidine-2-carboxamide
CID 95307465
1-benzyl-N-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]piperidine-3-carboxamide
CID 49214275
(2R)-1-methyl-N-[[(3S)-1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]piperidine-2-carboxamide
CID 95307464

Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-(2-phenoxyethyl)-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]urea?
The IUPAC name of 1-methyl-1-(2-phenoxyethyl)-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]urea (CID 60606352) is 1-methyl-1-(2-phenoxyethyl)-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]urea.
What is the SMILES notation for 1-methyl-1-(2-phenoxyethyl)-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]urea?
The canonical SMILES for 1-methyl-1-(2-phenoxyethyl)-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]urea is CN(CCOc1ccccc1)C(=O)NCC1CCCN(Cc2cccs2)C1.
What is the InChIKey of 1-methyl-1-(2-phenoxyethyl)-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]urea?
The InChIKey is PAAXLDPWXKZPJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O2S/c1-23(12-13-26-19-8-3-2-4-9-19)21(25)22-15-18-7-5-11-24(16-18)17-20-10-6-14-27-20/h2-4,6,8-10,14,18H,5,7,11-13,15-17H2,1H3,(H,22,25).
What are the key properties of 1-methyl-1-(2-phenoxyethyl)-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]urea?
1-methyl-1-(2-phenoxyethyl)-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]urea has a molecular weight of 387.55 g/mol, XLogP of 3.68, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-(2-phenoxyethyl)-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]urea is sourced from PubChem (CID 60606352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).