4-[[[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]amino]methyl]-N-methylbenzamide

C16H22N4O2 — CID 111457597

IUPAC4-[[[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]amino]methyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(CNCC(C)(O)c2cnn(C)c2)cc1
InChIInChI=1S/C16H22N4O2/c1-16(22,14-9-19-20(3)10-14)11-18-8-12-4-6-13(7-5-12)15(21)17-2/h4-7,9-10,18,22H,8,11H2,1-3H3,(H,17,21)
InChIKeyIKKLATCYVIMSMS-UHFFFAOYSA-N
MW302.38 g/mol
LogP0.78
Rot. Bonds6

About 4-[[[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]amino]methyl]-N-methylbenzamide

4-[[[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]amino]methyl]-N-methylbenzamide (PubChem CID 111457597) has the molecular formula C16H22N4O2 and a molecular weight of 302.38 g/mol. Its IUPAC name is 4-[[[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]amino]methyl]-N-methylbenzamide.

Molecular Properties

Compound Name4-[[[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]amino]methyl]-N-methylbenzamide
PubChem CID111457597
Molecular FormulaC16H22N4O2
Molecular Weight302.38 g/mol
Exact Mass302.17
IUPAC Name4-[[[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]amino]methyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(CNCC(C)(O)c2cnn(C)c2)cc1
InChIInChI=1S/C16H22N4O2/c1-16(22,14-9-19-20(3)10-14)11-18-8-12-4-6-13(7-5-12)15(21)17-2/h4-7,9-10,18,22H,8,11H2,1-3H3,(H,17,21)
InChIKeyIKKLATCYVIMSMS-UHFFFAOYSA-N
XLogP0.78
TPSA79.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.38
LogP ≤ 50.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(4-ethylphenyl)methylamino]-2-(1-methylpyrazol-4-yl)propan-2-ol
CID 111457689
(2R)-1-[[4-(2-methylpropyl)phenyl]methylamino]-2-(1-methylpyrazol-4-yl)propan-2-ol
CID 97223061
2-(1-methylpyrazol-4-yl)-1-[(4-nitrophenyl)methylamino]propan-2-ol
CID 111457743
4-bromo-N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]benzamide
CID 111458599
1-(methylamino)-2-(1-methylpyrazol-4-yl)propan-2-ol
CID 66036984
3,4-dichloro-N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]benzamide
CID 111458799
1-[[4-(dimethylamino)phenyl]methyl]-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]urea
CID 111457906
4-[[(3-hydroxy-2,2-dimethylpropyl)amino]methyl]-N-methylbenzamide
CID 81414423
2-(1-methylpyrazol-4-yl)-1-[(2-phenyl-1,3-thiazol-4-yl)methylamino]propan-2-ol
CID 111457694
1-(2-methoxyethylamino)-2-(1-methylpyrazol-4-yl)propan-2-ol
CID 66038024
4-[[(1-methylpyrazol-4-yl)methylamino]methyl]benzoic acid
CID 19624593
N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-2,2-dimethylpropanamide
CID 111458807

Frequently Asked Questions

What is the IUPAC name of 4-[[[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]amino]methyl]-N-methylbenzamide?
The IUPAC name of 4-[[[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]amino]methyl]-N-methylbenzamide (CID 111457597) is 4-[[[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]amino]methyl]-N-methylbenzamide.
What is the SMILES notation for 4-[[[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]amino]methyl]-N-methylbenzamide?
The canonical SMILES for 4-[[[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]amino]methyl]-N-methylbenzamide is CNC(=O)c1ccc(CNCC(C)(O)c2cnn(C)c2)cc1.
What is the InChIKey of 4-[[[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]amino]methyl]-N-methylbenzamide?
The InChIKey is IKKLATCYVIMSMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O2/c1-16(22,14-9-19-20(3)10-14)11-18-8-12-4-6-13(7-5-12)15(21)17-2/h4-7,9-10,18,22H,8,11H2,1-3H3,(H,17,21).
What are the key properties of 4-[[[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]amino]methyl]-N-methylbenzamide?
4-[[[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]amino]methyl]-N-methylbenzamide has a molecular weight of 302.38 g/mol, XLogP of 0.78, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]amino]methyl]-N-methylbenzamide is sourced from PubChem (CID 111457597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).