N-[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]-4-(methylamino)butanamide

C18H29N3O2 — CID 119872315

IUPACN-[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]-4-(methylamino)butanamide
SMILESCNCCCC(=O)Nc1cccc(CN2CCC(CO)CC2)c1
InChIInChI=1S/C18H29N3O2/c1-19-9-3-6-18(23)20-17-5-2-4-16(12-17)13-21-10-7-15(14-22)8-11-21/h2,4-5,12,15,19,22H,3,6-11,13-14H2,1H3,(H,20,23)
InChIKeyYPASNLUPDDXLSN-UHFFFAOYSA-N
MW319.45 g/mol
LogP1.83
Rot. Bonds8

About N-[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]-4-(methylamino)butanamide

N-[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]-4-(methylamino)butanamide (PubChem CID 119872315) has the molecular formula C18H29N3O2 and a molecular weight of 319.45 g/mol. Its IUPAC name is N-[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]-4-(methylamino)butanamide.

Molecular Properties

Compound NameN-[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]-4-(methylamino)butanamide
PubChem CID119872315
Molecular FormulaC18H29N3O2
Molecular Weight319.45 g/mol
Exact Mass319.23
IUPAC NameN-[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]-4-(methylamino)butanamide
SMILESCNCCCC(=O)Nc1cccc(CN2CCC(CO)CC2)c1
InChIInChI=1S/C18H29N3O2/c1-19-9-3-6-18(23)20-17-5-2-4-16(12-17)13-21-10-7-15(14-22)8-11-21/h2,4-5,12,15,19,22H,3,6-11,13-14H2,1H3,(H,20,23)
InChIKeyYPASNLUPDDXLSN-UHFFFAOYSA-N
XLogP1.83
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 51.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(methylamino)-N-[3-(piperidin-1-ylmethyl)phenyl]butanamide;dihydrochloride
CID 119852953
N-[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]-3-pyrazol-1-ylpropanamide
CID 71916687
N-[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]-3-(oxolan-2-yl)propanamide
CID 110921212
N-[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]cyclobutanecarboxamide
CID 110921226
(2S)-2-amino-N-[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]-3-methylbutanamide
CID 119872351
N-[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]-4-(methoxymethyl)piperidine-4-carboxamide
CID 120645907
4-(aminomethyl)-N-[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]benzamide
CID 119872345
2-fluoro-N-[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]benzamide
CID 110921235
3-amino-N-[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]benzamide
CID 119872361
5-ethyl-N-[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]-1,3-oxazole-4-carboxamide
CID 84588040
4-(azepan-1-yl)-N-[3-(pyrrolidin-1-ylmethyl)phenyl]butanamide
CID 131936661
2-amino-N-[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]-2-phenylpropanamide;dihydrochloride
CID 120596313

Frequently Asked Questions

What is the IUPAC name of N-[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]-4-(methylamino)butanamide?
The IUPAC name of N-[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]-4-(methylamino)butanamide (CID 119872315) is N-[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]-4-(methylamino)butanamide.
What is the SMILES notation for N-[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]-4-(methylamino)butanamide?
The canonical SMILES for N-[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]-4-(methylamino)butanamide is CNCCCC(=O)Nc1cccc(CN2CCC(CO)CC2)c1.
What is the InChIKey of N-[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]-4-(methylamino)butanamide?
The InChIKey is YPASNLUPDDXLSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O2/c1-19-9-3-6-18(23)20-17-5-2-4-16(12-17)13-21-10-7-15(14-22)8-11-21/h2,4-5,12,15,19,22H,3,6-11,13-14H2,1H3,(H,20,23).
What are the key properties of N-[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]-4-(methylamino)butanamide?
N-[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]-4-(methylamino)butanamide has a molecular weight of 319.45 g/mol, XLogP of 1.83, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]-4-(methylamino)butanamide is sourced from PubChem (CID 119872315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).