1-[[2-(hydroxymethyl)phenyl]methyl]-3-[4-(3-methylpiperidin-1-yl)butyl]urea

C19H31N3O2 — CID 110911703

IUPAC1-[[2-(hydroxymethyl)phenyl]methyl]-3-[4-(3-methylpiperidin-1-yl)butyl]urea
SMILESCC1CCCN(CCCCNC(=O)NCc2ccccc2CO)C1
InChIInChI=1S/C19H31N3O2/c1-16-7-6-12-22(14-16)11-5-4-10-20-19(24)21-13-17-8-2-3-9-18(17)15-23/h2-3,8-9,16,23H,4-7,10-15H2,1H3,(H2,20,21,24)
InChIKeyIMPWBCAVCADXLA-UHFFFAOYSA-N
MW333.48 g/mol
LogP2.49
Rot. Bonds8

About 1-[[2-(hydroxymethyl)phenyl]methyl]-3-[4-(3-methylpiperidin-1-yl)butyl]urea

1-[[2-(hydroxymethyl)phenyl]methyl]-3-[4-(3-methylpiperidin-1-yl)butyl]urea (PubChem CID 110911703) has the molecular formula C19H31N3O2 and a molecular weight of 333.48 g/mol. Its IUPAC name is 1-[[2-(hydroxymethyl)phenyl]methyl]-3-[4-(3-methylpiperidin-1-yl)butyl]urea.

Molecular Properties

Compound Name1-[[2-(hydroxymethyl)phenyl]methyl]-3-[4-(3-methylpiperidin-1-yl)butyl]urea
PubChem CID110911703
Molecular FormulaC19H31N3O2
Molecular Weight333.48 g/mol
Exact Mass333.24
IUPAC Name1-[[2-(hydroxymethyl)phenyl]methyl]-3-[4-(3-methylpiperidin-1-yl)butyl]urea
SMILESCC1CCCN(CCCCNC(=O)NCc2ccccc2CO)C1
InChIInChI=1S/C19H31N3O2/c1-16-7-6-12-22(14-16)11-5-4-10-20-19(24)21-13-17-8-2-3-9-18(17)15-23/h2-3,8-9,16,23H,4-7,10-15H2,1H3,(H2,20,21,24)
InChIKeyIMPWBCAVCADXLA-UHFFFAOYSA-N
XLogP2.49
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.48
LogP ≤ 52.49
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

2-(2-chlorophenyl)-N-[3-[(3S)-3-methylpiperidin-1-yl]propyl]acetamide
CID 94119841
1-[(2-chlorophenyl)methyl]-2-methyl-3-[4-(3-methylpiperidin-1-yl)butyl]guanidine;hydroiodide
CID 111173967
1-[[4-[(2S)-2-methylpiperidine-1-carbonyl]phenyl]methyl]-3-[4-[(3R)-3-methylpiperidin-1-yl]butyl]urea
CID 52506535
1-cyclopentyl-3-[4-(3-methylpiperidin-1-yl)butyl]urea
CID 86998859
N-[4-(3-methylpiperidin-1-yl)butyl]naphthalene-2-carboxamide
CID 51115800
methyl N-[4-[4-(3-methylpiperidin-1-yl)butylcarbamoylamino]phenyl]carbamate
CID 87007007
2,2-difluoro-N-[4-[(3S)-3-methylpiperidin-1-yl]butyl]acetamide
CID 100701582
1-[3-[(3R)-3-methylpiperidin-1-yl]propyl]-3-[(2-methyl-1,3-thiazol-4-yl)methyl]urea
CID 94047889
2-methyl-1-[4-(3-methylpiperidin-1-yl)butyl]-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
CID 111556895
1-(3-indol-1-ylpropyl)-3-[2-(3-methylpiperidin-1-yl)ethyl]urea
CID 78882953
1-(2-methoxy-3-pyridinyl)-3-[4-(3-methylpiperidin-1-yl)butyl]urea
CID 47042538
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[4-(3-methylpiperidin-1-yl)butyl]guanidine
CID 111865036

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(hydroxymethyl)phenyl]methyl]-3-[4-(3-methylpiperidin-1-yl)butyl]urea?
The IUPAC name of 1-[[2-(hydroxymethyl)phenyl]methyl]-3-[4-(3-methylpiperidin-1-yl)butyl]urea (CID 110911703) is 1-[[2-(hydroxymethyl)phenyl]methyl]-3-[4-(3-methylpiperidin-1-yl)butyl]urea.
What is the SMILES notation for 1-[[2-(hydroxymethyl)phenyl]methyl]-3-[4-(3-methylpiperidin-1-yl)butyl]urea?
The canonical SMILES for 1-[[2-(hydroxymethyl)phenyl]methyl]-3-[4-(3-methylpiperidin-1-yl)butyl]urea is CC1CCCN(CCCCNC(=O)NCc2ccccc2CO)C1.
What is the InChIKey of 1-[[2-(hydroxymethyl)phenyl]methyl]-3-[4-(3-methylpiperidin-1-yl)butyl]urea?
The InChIKey is IMPWBCAVCADXLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O2/c1-16-7-6-12-22(14-16)11-5-4-10-20-19(24)21-13-17-8-2-3-9-18(17)15-23/h2-3,8-9,16,23H,4-7,10-15H2,1H3,(H2,20,21,24).
What are the key properties of 1-[[2-(hydroxymethyl)phenyl]methyl]-3-[4-(3-methylpiperidin-1-yl)butyl]urea?
1-[[2-(hydroxymethyl)phenyl]methyl]-3-[4-(3-methylpiperidin-1-yl)butyl]urea has a molecular weight of 333.48 g/mol, XLogP of 2.49, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(hydroxymethyl)phenyl]methyl]-3-[4-(3-methylpiperidin-1-yl)butyl]urea is sourced from PubChem (CID 110911703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).