1-[(4-methoxyphenyl)methyl]-1-methyl-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]urea

C21H29N3O2S — CID 48964602

IUPAC1-[(4-methoxyphenyl)methyl]-1-methyl-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]urea
SMILESCOc1ccc(CN(C)C(=O)NCC2CCN(Cc3cccs3)CC2)cc1
InChIInChI=1S/C21H29N3O2S/c1-23(15-18-5-7-19(26-2)8-6-18)21(25)22-14-17-9-11-24(12-10-17)16-20-4-3-13-27-20/h3-8,13,17H,9-12,14-16H2,1-2H3,(H,22,25)
InChIKeyKKDUNFPEOTWZHT-UHFFFAOYSA-N
MW387.55 g/mol
LogP3.81
Rot. Bonds7

About 1-[(4-methoxyphenyl)methyl]-1-methyl-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]urea

1-[(4-methoxyphenyl)methyl]-1-methyl-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]urea (PubChem CID 48964602) has the molecular formula C21H29N3O2S and a molecular weight of 387.55 g/mol. Its IUPAC name is 1-[(4-methoxyphenyl)methyl]-1-methyl-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]urea.

Molecular Properties

Compound Name1-[(4-methoxyphenyl)methyl]-1-methyl-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]urea
PubChem CID48964602
Molecular FormulaC21H29N3O2S
Molecular Weight387.55 g/mol
Exact Mass387.20
IUPAC Name1-[(4-methoxyphenyl)methyl]-1-methyl-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]urea
SMILESCOc1ccc(CN(C)C(=O)NCC2CCN(Cc3cccs3)CC2)cc1
InChIInChI=1S/C21H29N3O2S/c1-23(15-18-5-7-19(26-2)8-6-18)21(25)22-14-17-9-11-24(12-10-17)16-20-4-3-13-27-20/h3-8,13,17H,9-12,14-16H2,1-2H3,(H,22,25)
InChIKeyKKDUNFPEOTWZHT-UHFFFAOYSA-N
XLogP3.81
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.55
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[(4-methoxyphenyl)methyl]-1-methyl-3-[[1-(thiophen-2-ylmethyl)piperidin-4-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
2-(3,4-dimethoxyphenyl)-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]acetamide
CID 16896261
3-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-1-methyl-1-(pyridin-2-ylmethyl)urea
CID 86864451
1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111181534
N'-(2,5-dimethoxyphenyl)-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]oxamide
CID 16887339
3-(4-methoxyphenyl)-N'-methyl-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]pyrrolidine-1-carboximidamide
CID 111732113
1-amino-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]cyclopropane-1-carboxamide;dihydrochloride
CID 119865422
2-amino-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]acetamide
CID 119865468
1-(1,3-benzodioxol-5-ylmethyl)-3-[(1-benzylpiperidin-4-yl)methyl]-1-methylurea
CID 47873977
4-(methylamino)-N-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]butanamide
CID 119865435
N,N-dimethyl-2-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methylcarbamoylamino]propanamide
CID 49133501
1-(cyclopropylmethyl)-1-(1-phenylethyl)-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]urea
CID 86876605

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxyphenyl)methyl]-1-methyl-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]urea?
The IUPAC name of 1-[(4-methoxyphenyl)methyl]-1-methyl-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]urea (CID 48964602) is 1-[(4-methoxyphenyl)methyl]-1-methyl-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]urea.
What is the SMILES notation for 1-[(4-methoxyphenyl)methyl]-1-methyl-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]urea?
The canonical SMILES for 1-[(4-methoxyphenyl)methyl]-1-methyl-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]urea is COc1ccc(CN(C)C(=O)NCC2CCN(Cc3cccs3)CC2)cc1.
What is the InChIKey of 1-[(4-methoxyphenyl)methyl]-1-methyl-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]urea?
The InChIKey is KKDUNFPEOTWZHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O2S/c1-23(15-18-5-7-19(26-2)8-6-18)21(25)22-14-17-9-11-24(12-10-17)16-20-4-3-13-27-20/h3-8,13,17H,9-12,14-16H2,1-2H3,(H,22,25).
What are the key properties of 1-[(4-methoxyphenyl)methyl]-1-methyl-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]urea?
1-[(4-methoxyphenyl)methyl]-1-methyl-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]urea has a molecular weight of 387.55 g/mol, XLogP of 3.81, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxyphenyl)methyl]-1-methyl-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]urea is sourced from PubChem (CID 48964602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).