1-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]-3-pentylurea

C19H31N3O2 — CID 110901067

IUPAC1-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]-3-pentylurea
SMILESCCCCCNC(=O)NCc1ccc(N2CCC(CO)CC2)cc1
InChIInChI=1S/C19H31N3O2/c1-2-3-4-11-20-19(24)21-14-16-5-7-18(8-6-16)22-12-9-17(15-23)10-13-22/h5-8,17,23H,2-4,9-15H2,1H3,(H2,20,21,24)
InChIKeyCCUHVBCWLWGKRL-UHFFFAOYSA-N
MW333.48 g/mol
LogP2.88
Rot. Bonds8

About 1-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]-3-pentylurea

1-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]-3-pentylurea (PubChem CID 110901067) has the molecular formula C19H31N3O2 and a molecular weight of 333.48 g/mol. Its IUPAC name is 1-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]-3-pentylurea.

Molecular Properties

Compound Name1-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]-3-pentylurea
PubChem CID110901067
Molecular FormulaC19H31N3O2
Molecular Weight333.48 g/mol
Exact Mass333.24
IUPAC Name1-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]-3-pentylurea
SMILESCCCCCNC(=O)NCc1ccc(N2CCC(CO)CC2)cc1
InChIInChI=1S/C19H31N3O2/c1-2-3-4-11-20-19(24)21-14-16-5-7-18(8-6-16)22-12-9-17(15-23)10-13-22/h5-8,17,23H,2-4,9-15H2,1H3,(H2,20,21,24)
InChIKeyCCUHVBCWLWGKRL-UHFFFAOYSA-N
XLogP2.88
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 ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]butane-1-sulfonamide
CID 56806564
2-ethoxy-N-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]propanamide
CID 110905358
1-(3-bromo-4-methylphenyl)-3-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]urea
CID 78892734
1-butyl-2-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]guanidine
CID 111069380
1-[(4-methylphenyl)methyl]-3-pentylurea
CID 3834489
1-hentriacontyl-3-[(4-hydroxyphenyl)methyl]urea
CID 139845203
1-[(4-hydroxyphenyl)methyl]-3-pentadecylurea
CID 19597068
1-[(4-fluorophenyl)methyl]-3-pentylurea
CID 38154712
1-[(4-hydroxyphenyl)methyl]-3-tetratriacontylurea
CID 139845221
N-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]-2-[methyl(propan-2-yl)amino]acetamide
CID 110908399
1-(2-ethoxy-3-pyridinyl)-3-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]urea
CID 55820179
cis-(1S,3R)-3-hydroxy-N-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]cyclohexane-1-carboxamide
CID 99789288

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]-3-pentylurea?
The IUPAC name of 1-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]-3-pentylurea (CID 110901067) is 1-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]-3-pentylurea.
What is the SMILES notation for 1-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]-3-pentylurea?
The canonical SMILES for 1-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]-3-pentylurea is CCCCCNC(=O)NCc1ccc(N2CCC(CO)CC2)cc1.
What is the InChIKey of 1-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]-3-pentylurea?
The InChIKey is CCUHVBCWLWGKRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O2/c1-2-3-4-11-20-19(24)21-14-16-5-7-18(8-6-16)22-12-9-17(15-23)10-13-22/h5-8,17,23H,2-4,9-15H2,1H3,(H2,20,21,24).
What are the key properties of 1-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]-3-pentylurea?
1-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]-3-pentylurea has a molecular weight of 333.48 g/mol, XLogP of 2.88, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]-3-pentylurea is sourced from PubChem (CID 110901067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).