N'-(2,5-dimethylphenyl)-N-[3-[2-(hydroxymethyl)piperidin-1-yl]propyl]propanediamide

C20H31N3O3 — CID 50968737

IUPACN'-(2,5-dimethylphenyl)-N-[3-[2-(hydroxymethyl)piperidin-1-yl]propyl]propanediamide
SMILESCc1ccc(C)c(NC(=O)CC(=O)NCCCN2CCCCC2CO)c1
InChIInChI=1S/C20H31N3O3/c1-15-7-8-16(2)18(12-15)22-20(26)13-19(25)21-9-5-11-23-10-4-3-6-17(23)14-24/h7-8,12,17,24H,3-6,9-11,13-14H2,1-2H3,(H,21,25)(H,22,26)
InChIKeyNBWNNZVCYBMXCT-UHFFFAOYSA-N
MW361.49 g/mol
LogP1.99
Rot. Bonds8

About N'-(2,5-dimethylphenyl)-N-[3-[2-(hydroxymethyl)piperidin-1-yl]propyl]propanediamide

N'-(2,5-dimethylphenyl)-N-[3-[2-(hydroxymethyl)piperidin-1-yl]propyl]propanediamide (PubChem CID 50968737) has the molecular formula C20H31N3O3 and a molecular weight of 361.49 g/mol. Its IUPAC name is N'-(2,5-dimethylphenyl)-N-[3-[2-(hydroxymethyl)piperidin-1-yl]propyl]propanediamide.

Molecular Properties

Compound NameN'-(2,5-dimethylphenyl)-N-[3-[2-(hydroxymethyl)piperidin-1-yl]propyl]propanediamide
PubChem CID50968737
Molecular FormulaC20H31N3O3
Molecular Weight361.49 g/mol
Exact Mass361.24
IUPAC NameN'-(2,5-dimethylphenyl)-N-[3-[2-(hydroxymethyl)piperidin-1-yl]propyl]propanediamide
SMILESCc1ccc(C)c(NC(=O)CC(=O)NCCCN2CCCCC2CO)c1
InChIInChI=1S/C20H31N3O3/c1-15-7-8-16(2)18(12-15)22-20(26)13-19(25)21-9-5-11-23-10-4-3-6-17(23)14-24/h7-8,12,17,24H,3-6,9-11,13-14H2,1-2H3,(H,21,25)(H,22,26)
InChIKeyNBWNNZVCYBMXCT-UHFFFAOYSA-N
XLogP1.99
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-(2-fluoro-4-methylphenyl)-3-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]butyl]urea
CID 111446794
N-(5-amino-2-methylphenyl)-2-[2-(hydroxymethyl)piperidin-1-yl]acetamide
CID 61406897
2-(2,4-dimethyl-N-methylsulfonylanilino)-N-[3-(2-ethylpiperidin-1-yl)propyl]acetamide
CID 43895236
N-(5-chloro-2-methylphenyl)-2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]acetamide
CID 62734054
(2S)-2-(2,5-dimethylphenoxy)-N-[3-[(2R)-2-ethylpiperidin-1-yl]propyl]butanamide
CID 125042983
N-(2,5-dimethylphenyl)-2-[2-(1-hydroxyethyl)piperidin-1-yl]acetamide
CID 111107012
N-(2,5-dimethylphenyl)-2-[2-(1-hydroxypropyl)piperidin-1-yl]acetamide
CID 111333425
1-[3-[(2S)-2-(hydroxymethyl)piperidin-1-yl]propyl]-3-(2-methoxy-6-methylphenyl)urea
CID 97283901
[(2R)-1-[3-(2,5-dimethylphenoxy)propyl]pyrrolidin-2-yl]methanol
CID 62736389
formic acid;N-[3-[2-(hydroxymethyl)piperidin-1-yl]propyl]-2-methylsulfanylacetamide
CID 154907108
[(2S)-1-[3-(2,5-dimethylphenoxy)propyl]pyrrolidin-2-yl]methanol
CID 79028219
N-(2-bromo-4-methylphenyl)-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]acetamide
CID 78942430

Frequently Asked Questions

What is the IUPAC name of N'-(2,5-dimethylphenyl)-N-[3-[2-(hydroxymethyl)piperidin-1-yl]propyl]propanediamide?
The IUPAC name of N'-(2,5-dimethylphenyl)-N-[3-[2-(hydroxymethyl)piperidin-1-yl]propyl]propanediamide (CID 50968737) is N'-(2,5-dimethylphenyl)-N-[3-[2-(hydroxymethyl)piperidin-1-yl]propyl]propanediamide.
What is the SMILES notation for N'-(2,5-dimethylphenyl)-N-[3-[2-(hydroxymethyl)piperidin-1-yl]propyl]propanediamide?
The canonical SMILES for N'-(2,5-dimethylphenyl)-N-[3-[2-(hydroxymethyl)piperidin-1-yl]propyl]propanediamide is Cc1ccc(C)c(NC(=O)CC(=O)NCCCN2CCCCC2CO)c1.
What is the InChIKey of N'-(2,5-dimethylphenyl)-N-[3-[2-(hydroxymethyl)piperidin-1-yl]propyl]propanediamide?
The InChIKey is NBWNNZVCYBMXCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O3/c1-15-7-8-16(2)18(12-15)22-20(26)13-19(25)21-9-5-11-23-10-4-3-6-17(23)14-24/h7-8,12,17,24H,3-6,9-11,13-14H2,1-2H3,(H,21,25)(H,22,26).
What are the key properties of N'-(2,5-dimethylphenyl)-N-[3-[2-(hydroxymethyl)piperidin-1-yl]propyl]propanediamide?
N'-(2,5-dimethylphenyl)-N-[3-[2-(hydroxymethyl)piperidin-1-yl]propyl]propanediamide has a molecular weight of 361.49 g/mol, XLogP of 1.99, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2,5-dimethylphenyl)-N-[3-[2-(hydroxymethyl)piperidin-1-yl]propyl]propanediamide is sourced from PubChem (CID 50968737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).