1-(3-hydroxypropyl)-3-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]urea

C18H29N3O2 — CID 111106672

IUPAC1-(3-hydroxypropyl)-3-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]urea
SMILESCc1ccc(CN2CCC(CNC(=O)NCCCO)CC2)cc1
InChIInChI=1S/C18H29N3O2/c1-15-3-5-17(6-4-15)14-21-10-7-16(8-11-21)13-20-18(23)19-9-2-12-22/h3-6,16,22H,2,7-14H2,1H3,(H2,19,20,23)
InChIKeyZQQXQYJAPGOQMQ-UHFFFAOYSA-N
MW319.45 g/mol
LogP1.89
Rot. Bonds7

About 1-(3-hydroxypropyl)-3-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]urea

1-(3-hydroxypropyl)-3-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]urea (PubChem CID 111106672) has the molecular formula C18H29N3O2 and a molecular weight of 319.45 g/mol. Its IUPAC name is 1-(3-hydroxypropyl)-3-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]urea.

Molecular Properties

Compound Name1-(3-hydroxypropyl)-3-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]urea
PubChem CID111106672
Molecular FormulaC18H29N3O2
Molecular Weight319.45 g/mol
Exact Mass319.23
IUPAC Name1-(3-hydroxypropyl)-3-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]urea
SMILESCc1ccc(CN2CCC(CNC(=O)NCCCO)CC2)cc1
InChIInChI=1S/C18H29N3O2/c1-15-3-5-17(6-4-15)14-21-10-7-16(8-11-21)13-20-18(23)19-9-2-12-22/h3-6,16,22H,2,7-14H2,1H3,(H2,19,20,23)
InChIKeyZQQXQYJAPGOQMQ-UHFFFAOYSA-N
XLogP1.89
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 51.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-cyclohexyl-3-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]urea
CID 86895951
1-[(1-benzylpiperidin-4-yl)methyl]-3-(3-methoxypropyl)urea
CID 47874249
1-(2-methoxy-5-methylphenyl)-3-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]urea
CID 23609182
1-[(4-methylphenyl)methyl]-3-[[1-[(2-methylphenyl)methyl]piperidin-4-yl]methyl]urea
CID 23609242
1-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-(3-hydroxypropyl)urea
CID 110892261
1-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methyl]-3-(3,5-dimethylphenyl)urea
CID 22430442
1-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-3-(oxan-4-ylmethyl)urea
CID 138041433
5-cyclopropyl-N-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]-1,2-oxazole-3-carboxamide
CID 119041616
1-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-3-(3-hydroxypropyl)urea
CID 136524530
N-[(1-benzylpiperidin-4-yl)methyl]-2-(4-methylphenoxy)acetamide
CID 16895737
N-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methyl]-2-(4-methylphenyl)sulfonylacetamide
CID 508799
2,2,2-trifluoro-N-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]ethanamine
CID 83983209

Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxypropyl)-3-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]urea?
The IUPAC name of 1-(3-hydroxypropyl)-3-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]urea (CID 111106672) is 1-(3-hydroxypropyl)-3-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]urea.
What is the SMILES notation for 1-(3-hydroxypropyl)-3-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]urea?
The canonical SMILES for 1-(3-hydroxypropyl)-3-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]urea is Cc1ccc(CN2CCC(CNC(=O)NCCCO)CC2)cc1.
What is the InChIKey of 1-(3-hydroxypropyl)-3-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]urea?
The InChIKey is ZQQXQYJAPGOQMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O2/c1-15-3-5-17(6-4-15)14-21-10-7-16(8-11-21)13-20-18(23)19-9-2-12-22/h3-6,16,22H,2,7-14H2,1H3,(H2,19,20,23).
What are the key properties of 1-(3-hydroxypropyl)-3-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]urea?
1-(3-hydroxypropyl)-3-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]urea has a molecular weight of 319.45 g/mol, XLogP of 1.89, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxypropyl)-3-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]urea is sourced from PubChem (CID 111106672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).