1-(2-hydroxy-2,3-dimethylpentyl)-3-(1-propylpiperidin-4-yl)urea

C16H33N3O2 — CID 111508128

IUPAC1-(2-hydroxy-2,3-dimethylpentyl)-3-(1-propylpiperidin-4-yl)urea
SMILESCCCN1CCC(NC(=O)NCC(C)(O)C(C)CC)CC1
InChIInChI=1S/C16H33N3O2/c1-5-9-19-10-7-14(8-11-19)18-15(20)17-12-16(4,21)13(3)6-2/h13-14,21H,5-12H2,1-4H3,(H2,17,18,20)
InChIKeySYTNFSKNCZZDPB-UHFFFAOYSA-N
MW299.46 g/mol
LogP1.96
Rot. Bonds7

About 1-(2-hydroxy-2,3-dimethylpentyl)-3-(1-propylpiperidin-4-yl)urea

1-(2-hydroxy-2,3-dimethylpentyl)-3-(1-propylpiperidin-4-yl)urea (PubChem CID 111508128) has the molecular formula C16H33N3O2 and a molecular weight of 299.46 g/mol. Its IUPAC name is 1-(2-hydroxy-2,3-dimethylpentyl)-3-(1-propylpiperidin-4-yl)urea.

Molecular Properties

Compound Name1-(2-hydroxy-2,3-dimethylpentyl)-3-(1-propylpiperidin-4-yl)urea
PubChem CID111508128
Molecular FormulaC16H33N3O2
Molecular Weight299.46 g/mol
Exact Mass299.26
IUPAC Name1-(2-hydroxy-2,3-dimethylpentyl)-3-(1-propylpiperidin-4-yl)urea
SMILESCCCN1CCC(NC(=O)NCC(C)(O)C(C)CC)CC1
InChIInChI=1S/C16H33N3O2/c1-5-9-19-10-7-14(8-11-19)18-15(20)17-12-16(4,21)13(3)6-2/h13-14,21H,5-12H2,1-4H3,(H2,17,18,20)
InChIKeySYTNFSKNCZZDPB-UHFFFAOYSA-N
XLogP1.96
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.46
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-ethyl-2-hydroxybutyl)-3-(1-propylpiperidin-4-yl)urea
CID 111508133
1-(1-cyclopentylpyrrolidin-3-yl)-3-(2-hydroxy-2,3-dimethylpentyl)urea
CID 111438961
3-methyl-4-[(1-propylpiperidin-4-yl)carbamoylamino]butanoic acid
CID 81069420
1-[1-[(2S)-2-hydroxybutyl]piperidin-4-yl]-3-(2,2,2-trifluoroethyl)urea
CID 97335352
1-(2-hydroxy-2,3-dimethylbutyl)-3-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]urea
CID 111121133
1-(2-hydroxy-2,3-dimethylpentyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea
CID 111121003
(2R)-2-amino-N-(1-propylpiperidin-4-yl)propanamide;dihydrochloride
CID 119834920
(2S)-2-amino-N-(1-propylpiperidin-4-yl)propanamide;dihydrochloride
CID 119834930
2-cyclopropyl-2-[(1-propylpiperidin-4-yl)carbamoylamino]acetic acid
CID 62710878
1-(1-hydroxy-4-methylpentan-3-yl)-3-(1-propylpiperidin-4-yl)urea
CID 111508109
1-(2,2-dimethylpropyl)-3-[1-(2-ethylbutanoyl)piperidin-4-yl]urea
CID 110820103
1-(2-hydroxy-2,3-dimethylbutyl)-3-[1-(pyridin-2-ylmethyl)piperidin-4-yl]urea
CID 111120941

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxy-2,3-dimethylpentyl)-3-(1-propylpiperidin-4-yl)urea?
The IUPAC name of 1-(2-hydroxy-2,3-dimethylpentyl)-3-(1-propylpiperidin-4-yl)urea (CID 111508128) is 1-(2-hydroxy-2,3-dimethylpentyl)-3-(1-propylpiperidin-4-yl)urea.
What is the SMILES notation for 1-(2-hydroxy-2,3-dimethylpentyl)-3-(1-propylpiperidin-4-yl)urea?
The canonical SMILES for 1-(2-hydroxy-2,3-dimethylpentyl)-3-(1-propylpiperidin-4-yl)urea is CCCN1CCC(NC(=O)NCC(C)(O)C(C)CC)CC1.
What is the InChIKey of 1-(2-hydroxy-2,3-dimethylpentyl)-3-(1-propylpiperidin-4-yl)urea?
The InChIKey is SYTNFSKNCZZDPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H33N3O2/c1-5-9-19-10-7-14(8-11-19)18-15(20)17-12-16(4,21)13(3)6-2/h13-14,21H,5-12H2,1-4H3,(H2,17,18,20).
What are the key properties of 1-(2-hydroxy-2,3-dimethylpentyl)-3-(1-propylpiperidin-4-yl)urea?
1-(2-hydroxy-2,3-dimethylpentyl)-3-(1-propylpiperidin-4-yl)urea has a molecular weight of 299.46 g/mol, XLogP of 1.96, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxy-2,3-dimethylpentyl)-3-(1-propylpiperidin-4-yl)urea is sourced from PubChem (CID 111508128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).