1-(1-benzyl-3-methylpiperidin-4-yl)-3-(1-hydroxybutan-2-yl)urea

C18H29N3O2 — CID 111795636

IUPAC1-(1-benzyl-3-methylpiperidin-4-yl)-3-(1-hydroxybutan-2-yl)urea
SMILESCCC(CO)NC(=O)NC1CCN(Cc2ccccc2)CC1C
InChIInChI=1S/C18H29N3O2/c1-3-16(13-22)19-18(23)20-17-9-10-21(11-14(17)2)12-15-7-5-4-6-8-15/h4-8,14,16-17,22H,3,9-13H2,1-2H3,(H2,19,20,23)
InChIKeyIAROLWJOMKXQBO-UHFFFAOYSA-N
MW319.45 g/mol
LogP1.97
Rot. Bonds6

About 1-(1-benzyl-3-methylpiperidin-4-yl)-3-(1-hydroxybutan-2-yl)urea

1-(1-benzyl-3-methylpiperidin-4-yl)-3-(1-hydroxybutan-2-yl)urea (PubChem CID 111795636) has the molecular formula C18H29N3O2 and a molecular weight of 319.45 g/mol. Its IUPAC name is 1-(1-benzyl-3-methylpiperidin-4-yl)-3-(1-hydroxybutan-2-yl)urea.

Molecular Properties

Compound Name1-(1-benzyl-3-methylpiperidin-4-yl)-3-(1-hydroxybutan-2-yl)urea
PubChem CID111795636
Molecular FormulaC18H29N3O2
Molecular Weight319.45 g/mol
Exact Mass319.23
IUPAC Name1-(1-benzyl-3-methylpiperidin-4-yl)-3-(1-hydroxybutan-2-yl)urea
SMILESCCC(CO)NC(=O)NC1CCN(Cc2ccccc2)CC1C
InChIInChI=1S/C18H29N3O2/c1-3-16(13-22)19-18(23)20-17-9-10-21(11-14(17)2)12-15-7-5-4-6-8-15/h4-8,14,16-17,22H,3,9-13H2,1-2H3,(H2,19,20,23)
InChIKeyIAROLWJOMKXQBO-UHFFFAOYSA-N
XLogP1.97
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3S,4S)-1-benzyl-4-methylpyrrolidin-3-yl]-3-[(2S)-1-hydroxypropan-2-yl]urea
CID 99108818
N-(1-benzyl-3-methylpiperidin-4-yl)furan-2-carboxamide
CID 136512736
tert-butyl N-[(3R,4R)-1-benzyl-3-methylpiperidin-4-yl]carbamate
CID 69019941
N-[(3S,4R)-1-benzyl-3-methylpiperidin-4-yl]-3-methoxypropanamide
CID 98773554
N-[(3S,4R)-3-methyl-1-(2-phenylethyl)piperidin-4-yl]propanamide
CID 167098946
methyl 1-[[(3R,4R)-1-benzyl-3-methylpiperidin-4-yl]carbamoyl]cyclopropane-1-carboxylate
CID 124845729
[(3S,4S)-1-benzyl-4-methylpiperidin-3-yl]carbamic acid
CID 137369868
1-(1-hydroxybutan-2-yl)-3-(2-phenylcyclopropyl)urea
CID 47764323
N-(1-benzyl-4-methylpyrrolidin-3-yl)-2-chloroacetamide
CID 131228607
1-[(3R,4R)-1-benzyl-4-methylpyrrolidin-3-yl]-3-[(2R)-1-[(S)-methylsulfinyl]propan-2-yl]urea
CID 124829423
1-(1-benzyl-4,5,6,7-tetrahydroindazol-4-yl)-3-(1-hydroxybutan-2-yl)urea
CID 110892499
(3S,4S)-1-benzyl-N,4-dimethylpiperidin-3-amine;2,3-dihydroxybutanedioic acid
CID 175597932

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzyl-3-methylpiperidin-4-yl)-3-(1-hydroxybutan-2-yl)urea?
The IUPAC name of 1-(1-benzyl-3-methylpiperidin-4-yl)-3-(1-hydroxybutan-2-yl)urea (CID 111795636) is 1-(1-benzyl-3-methylpiperidin-4-yl)-3-(1-hydroxybutan-2-yl)urea.
What is the SMILES notation for 1-(1-benzyl-3-methylpiperidin-4-yl)-3-(1-hydroxybutan-2-yl)urea?
The canonical SMILES for 1-(1-benzyl-3-methylpiperidin-4-yl)-3-(1-hydroxybutan-2-yl)urea is CCC(CO)NC(=O)NC1CCN(Cc2ccccc2)CC1C.
What is the InChIKey of 1-(1-benzyl-3-methylpiperidin-4-yl)-3-(1-hydroxybutan-2-yl)urea?
The InChIKey is IAROLWJOMKXQBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O2/c1-3-16(13-22)19-18(23)20-17-9-10-21(11-14(17)2)12-15-7-5-4-6-8-15/h4-8,14,16-17,22H,3,9-13H2,1-2H3,(H2,19,20,23).
What are the key properties of 1-(1-benzyl-3-methylpiperidin-4-yl)-3-(1-hydroxybutan-2-yl)urea?
1-(1-benzyl-3-methylpiperidin-4-yl)-3-(1-hydroxybutan-2-yl)urea has a molecular weight of 319.45 g/mol, XLogP of 1.97, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzyl-3-methylpiperidin-4-yl)-3-(1-hydroxybutan-2-yl)urea is sourced from PubChem (CID 111795636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).