3-(4-hydroxy-2,2-dimethylpentyl)-1-methyl-1-(1-pyridin-4-ylpropyl)urea

C17H29N3O2 — CID 111507543

IUPAC3-(4-hydroxy-2,2-dimethylpentyl)-1-methyl-1-(1-pyridin-4-ylpropyl)urea
SMILESCCC(c1ccncc1)N(C)C(=O)NCC(C)(C)CC(C)O
InChIInChI=1S/C17H29N3O2/c1-6-15(14-7-9-18-10-8-14)20(5)16(22)19-12-17(3,4)11-13(2)21/h7-10,13,15,21H,6,11-12H2,1-5H3,(H,19,22)
InChIKeyVUJXVAWKJUAHIJ-UHFFFAOYSA-N
MW307.44 g/mol
LogP2.97
Rot. Bonds7

About 3-(4-hydroxy-2,2-dimethylpentyl)-1-methyl-1-(1-pyridin-4-ylpropyl)urea

3-(4-hydroxy-2,2-dimethylpentyl)-1-methyl-1-(1-pyridin-4-ylpropyl)urea (PubChem CID 111507543) has the molecular formula C17H29N3O2 and a molecular weight of 307.44 g/mol. Its IUPAC name is 3-(4-hydroxy-2,2-dimethylpentyl)-1-methyl-1-(1-pyridin-4-ylpropyl)urea.

Molecular Properties

Compound Name3-(4-hydroxy-2,2-dimethylpentyl)-1-methyl-1-(1-pyridin-4-ylpropyl)urea
PubChem CID111507543
Molecular FormulaC17H29N3O2
Molecular Weight307.44 g/mol
Exact Mass307.23
IUPAC Name3-(4-hydroxy-2,2-dimethylpentyl)-1-methyl-1-(1-pyridin-4-ylpropyl)urea
SMILESCCC(c1ccncc1)N(C)C(=O)NCC(C)(C)CC(C)O
InChIInChI=1S/C17H29N3O2/c1-6-15(14-7-9-18-10-8-14)20(5)16(22)19-12-17(3,4)11-13(2)21/h7-10,13,15,21H,6,11-12H2,1-5H3,(H,19,22)
InChIKeyVUJXVAWKJUAHIJ-UHFFFAOYSA-N
XLogP2.97
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.44
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-hydroxy-2,2-dimethylpentyl)-1-methyl-1-(2-methyl-1-phenylpropyl)urea
CID 111507458
N-methyl-N-(1-pyridin-4-ylpropyl)acetamide
CID 170313482
1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-(4-hydroxy-2,2-dimethylpentyl)-1-methylurea
CID 111619012
1-ethyl-1-(furan-3-ylmethyl)-3-(4-hydroxy-2,2-dimethylpentyl)urea
CID 111507357
1-[(4-cyanophenyl)methyl]-3-(4-hydroxy-2,2-dimethylpentyl)-1-methylurea
CID 111507342
3-[(3S)-4,4-difluorooxolan-3-yl]-1-methyl-1-(1-pyridin-4-ylpropyl)urea
CID 176670499
1-benzhydryl-3-(4-hydroxy-2,2-dimethylpentyl)urea
CID 111503860
1-benzyl-N-methyl-N-[(1R)-1-pyridin-4-ylpropyl]pyrazole-4-carboxamide
CID 95980990
3-(dimethylamino)-3-pyridin-4-ylpropanoic acid
CID 82125760
6-ethylsulfanyl-N-(4-hydroxy-2,2-dimethylpentyl)pyridine-3-carboxamide
CID 111480193
3-(3-tert-butylsulfonylpropyl)-1-methyl-1-[(1S)-1-pyridin-4-ylethyl]urea
CID 167922181
2-[benzyl(methyl)amino]-N-(4-hydroxy-2,2-dimethylpentyl)acetamide
CID 111480691

Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxy-2,2-dimethylpentyl)-1-methyl-1-(1-pyridin-4-ylpropyl)urea?
The IUPAC name of 3-(4-hydroxy-2,2-dimethylpentyl)-1-methyl-1-(1-pyridin-4-ylpropyl)urea (CID 111507543) is 3-(4-hydroxy-2,2-dimethylpentyl)-1-methyl-1-(1-pyridin-4-ylpropyl)urea.
What is the SMILES notation for 3-(4-hydroxy-2,2-dimethylpentyl)-1-methyl-1-(1-pyridin-4-ylpropyl)urea?
The canonical SMILES for 3-(4-hydroxy-2,2-dimethylpentyl)-1-methyl-1-(1-pyridin-4-ylpropyl)urea is CCC(c1ccncc1)N(C)C(=O)NCC(C)(C)CC(C)O.
What is the InChIKey of 3-(4-hydroxy-2,2-dimethylpentyl)-1-methyl-1-(1-pyridin-4-ylpropyl)urea?
The InChIKey is VUJXVAWKJUAHIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O2/c1-6-15(14-7-9-18-10-8-14)20(5)16(22)19-12-17(3,4)11-13(2)21/h7-10,13,15,21H,6,11-12H2,1-5H3,(H,19,22).
What are the key properties of 3-(4-hydroxy-2,2-dimethylpentyl)-1-methyl-1-(1-pyridin-4-ylpropyl)urea?
3-(4-hydroxy-2,2-dimethylpentyl)-1-methyl-1-(1-pyridin-4-ylpropyl)urea has a molecular weight of 307.44 g/mol, XLogP of 2.97, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxy-2,2-dimethylpentyl)-1-methyl-1-(1-pyridin-4-ylpropyl)urea is sourced from PubChem (CID 111507543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).