1-butan-2-yl-3-[[2-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-1-methylurea

C19H31N3O2 — CID 111796216

IUPAC1-butan-2-yl-3-[[2-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-1-methylurea
SMILESCCC(C)N(C)C(=O)NCc1ccccc1CN1CCC(O)CC1
InChIInChI=1S/C19H31N3O2/c1-4-15(2)21(3)19(24)20-13-16-7-5-6-8-17(16)14-22-11-9-18(23)10-12-22/h5-8,15,18,23H,4,9-14H2,1-3H3,(H,20,24)
InChIKeyYVTGDTAHYPYMSQ-UHFFFAOYSA-N
MW333.48 g/mol
LogP2.58
Rot. Bonds6

About 1-butan-2-yl-3-[[2-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-1-methylurea

1-butan-2-yl-3-[[2-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-1-methylurea (PubChem CID 111796216) has the molecular formula C19H31N3O2 and a molecular weight of 333.48 g/mol. Its IUPAC name is 1-butan-2-yl-3-[[2-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-1-methylurea.

Molecular Properties

Compound Name1-butan-2-yl-3-[[2-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-1-methylurea
PubChem CID111796216
Molecular FormulaC19H31N3O2
Molecular Weight333.48 g/mol
Exact Mass333.24
IUPAC Name1-butan-2-yl-3-[[2-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-1-methylurea
SMILESCCC(C)N(C)C(=O)NCc1ccccc1CN1CCC(O)CC1
InChIInChI=1S/C19H31N3O2/c1-4-15(2)21(3)19(24)20-13-16-7-5-6-8-17(16)14-22-11-9-18(23)10-12-22/h5-8,15,18,23H,4,9-14H2,1-3H3,(H,20,24)
InChIKeyYVTGDTAHYPYMSQ-UHFFFAOYSA-N
XLogP2.58
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.48
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-butan-2-yl-3-[[2-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-1-methylurea with MolForge

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Related Compounds

N-[[2-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]propanamide
CID 111520289
N-[[2-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-3-propan-2-yloxypropanamide
CID 111697213
N-[[2-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-1-methylpyrazole-4-carboxamide
CID 111661814
1-amino-N-[[2-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]cyclopentane-1-carboxamide
CID 119895679
2-amino-N-[[2-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]benzamide
CID 119947378
2-(4-aminophenyl)-N-[[2-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]acetamide
CID 119895665
N-[[2-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-4-methylsulfanylbutanamide
CID 111697205
N-[[2-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-3-methylbenzamide
CID 111520307
3-amino-N-[[2-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-3-phenylpropanamide
CID 119954117
N-[2-[[2-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methylamino]-2-oxoethyl]-3,5-dimethylbenzamide
CID 154839761
2-ethyl-N-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]benzamide
CID 91660317
N'-[(1R)-1-(2,3-dihydro-1H-inden-5-yl)ethyl]-N-[[2-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]oxamide
CID 154838011

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-3-[[2-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-1-methylurea?
The IUPAC name of 1-butan-2-yl-3-[[2-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-1-methylurea (CID 111796216) is 1-butan-2-yl-3-[[2-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-1-methylurea.
What is the SMILES notation for 1-butan-2-yl-3-[[2-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-1-methylurea?
The canonical SMILES for 1-butan-2-yl-3-[[2-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-1-methylurea is CCC(C)N(C)C(=O)NCc1ccccc1CN1CCC(O)CC1.
What is the InChIKey of 1-butan-2-yl-3-[[2-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-1-methylurea?
The InChIKey is YVTGDTAHYPYMSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O2/c1-4-15(2)21(3)19(24)20-13-16-7-5-6-8-17(16)14-22-11-9-18(23)10-12-22/h5-8,15,18,23H,4,9-14H2,1-3H3,(H,20,24).
What are the key properties of 1-butan-2-yl-3-[[2-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-1-methylurea?
1-butan-2-yl-3-[[2-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-1-methylurea has a molecular weight of 333.48 g/mol, XLogP of 2.58, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-3-[[2-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-1-methylurea is sourced from PubChem (CID 111796216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).