1-(3-hydroxy-2,2,4-trimethylpentyl)-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]urea

C19H32N4O2 — CID 109389753

IUPAC1-(3-hydroxy-2,2,4-trimethylpentyl)-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]urea
SMILESCC(C)C(O)C(C)(C)CNC(=O)NCc1ccc(N2CCCC2)nc1
InChIInChI=1S/C19H32N4O2/c1-14(2)17(24)19(3,4)13-22-18(25)21-12-15-7-8-16(20-11-15)23-9-5-6-10-23/h7-8,11,14,17,24H,5-6,9-10,12-13H2,1-4H3,(H2,21,22,25)
InChIKeyNPDWULGDVYPUQL-UHFFFAOYSA-N
MW348.49 g/mol
LogP2.52
Rot. Bonds7

About 1-(3-hydroxy-2,2,4-trimethylpentyl)-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]urea

1-(3-hydroxy-2,2,4-trimethylpentyl)-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]urea (PubChem CID 109389753) has the molecular formula C19H32N4O2 and a molecular weight of 348.49 g/mol. Its IUPAC name is 1-(3-hydroxy-2,2,4-trimethylpentyl)-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]urea.

Molecular Properties

Compound Name1-(3-hydroxy-2,2,4-trimethylpentyl)-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]urea
PubChem CID109389753
Molecular FormulaC19H32N4O2
Molecular Weight348.49 g/mol
Exact Mass348.25
IUPAC Name1-(3-hydroxy-2,2,4-trimethylpentyl)-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]urea
SMILESCC(C)C(O)C(C)(C)CNC(=O)NCc1ccc(N2CCCC2)nc1
InChIInChI=1S/C19H32N4O2/c1-14(2)17(24)19(3,4)13-22-18(25)21-12-15-7-8-16(20-11-15)23-9-5-6-10-23/h7-8,11,14,17,24H,5-6,9-10,12-13H2,1-4H3,(H2,21,22,25)
InChIKeyNPDWULGDVYPUQL-UHFFFAOYSA-N
XLogP2.52
TPSA77.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.49
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 1-(3-hydroxy-2,2,4-trimethylpentyl)-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]urea with MolForge

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Related Compounds

N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2,2-dimethylpropanamide
CID 71842545
2-methyl-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]butanamide
CID 46598711
1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-(1-hydroxy-4-methylpentan-3-yl)urea
CID 111504542
1-[(6-piperidin-1-yl-3-pyridinyl)methyl]-3-[[2-(propan-2-yloxymethyl)phenyl]methyl]urea
CID 55747084
1-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-3-[(2S)-2-cyclopropyl-2-hydroxyethyl]urea
CID 97310846
1-prop-2-enyl-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]urea
CID 36507156
(2R)-2-amino-N-[(6-piperidin-1-yl-3-pyridinyl)methyl]propanamide
CID 119846624
2,2-dimethyl-N-[(6-piperidin-1-yl-3-pyridinyl)methyl]butanamide
CID 71842567
2-methyl-3-(methylamino)-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]propanamide
CID 119399590
1-(1-hydroxybutan-2-yl)-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]urea
CID 110892395
1-[(1R)-1-(1,5-dimethylpyrazol-4-yl)ethyl]-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]urea
CID 94173510
1-[[4-(piperidine-1-carbonyl)phenyl]methyl]-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]urea
CID 36513862

Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxy-2,2,4-trimethylpentyl)-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]urea?
The IUPAC name of 1-(3-hydroxy-2,2,4-trimethylpentyl)-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]urea (CID 109389753) is 1-(3-hydroxy-2,2,4-trimethylpentyl)-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]urea.
What is the SMILES notation for 1-(3-hydroxy-2,2,4-trimethylpentyl)-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]urea?
The canonical SMILES for 1-(3-hydroxy-2,2,4-trimethylpentyl)-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]urea is CC(C)C(O)C(C)(C)CNC(=O)NCc1ccc(N2CCCC2)nc1.
What is the InChIKey of 1-(3-hydroxy-2,2,4-trimethylpentyl)-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]urea?
The InChIKey is NPDWULGDVYPUQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4O2/c1-14(2)17(24)19(3,4)13-22-18(25)21-12-15-7-8-16(20-11-15)23-9-5-6-10-23/h7-8,11,14,17,24H,5-6,9-10,12-13H2,1-4H3,(H2,21,22,25).
What are the key properties of 1-(3-hydroxy-2,2,4-trimethylpentyl)-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]urea?
1-(3-hydroxy-2,2,4-trimethylpentyl)-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]urea has a molecular weight of 348.49 g/mol, XLogP of 2.52, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxy-2,2,4-trimethylpentyl)-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]urea is sourced from PubChem (CID 109389753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).