(2S)-2-amino-N-[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]-3-methylbutanamide

C18H29N3O2 — CID 119872351

IUPAC(2S)-2-amino-N-[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]-3-methylbutanamide
SMILESCC(C)[C@H](N)C(=O)Nc1cccc(CN2CCC(CO)CC2)c1
InChIInChI=1S/C18H29N3O2/c1-13(2)17(19)18(23)20-16-5-3-4-15(10-16)11-21-8-6-14(12-22)7-9-21/h3-5,10,13-14,17,22H,6-9,11-12,19H2,1-2H3,(H,20,23)/t17-/m0/s1
InChIKeyNZIMRLLORAQMMZ-KRWDZBQOSA-N
MW319.45 g/mol
LogP1.81
Rot. Bonds6

About (2S)-2-amino-N-[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]-3-methylbutanamide

(2S)-2-amino-N-[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]-3-methylbutanamide (PubChem CID 119872351) has the molecular formula C18H29N3O2 and a molecular weight of 319.45 g/mol. Its IUPAC name is (2S)-2-amino-N-[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]-3-methylbutanamide
PubChem CID119872351
Molecular FormulaC18H29N3O2
Molecular Weight319.45 g/mol
Exact Mass319.23
IUPAC Name(2S)-2-amino-N-[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]-3-methylbutanamide
SMILESCC(C)[C@H](N)C(=O)Nc1cccc(CN2CCC(CO)CC2)c1
InChIInChI=1S/C18H29N3O2/c1-13(2)17(19)18(23)20-16-5-3-4-15(10-16)11-21-8-6-14(12-22)7-9-21/h3-5,10,13-14,17,22H,6-9,11-12,19H2,1-2H3,(H,20,23)/t17-/m0/s1
InChIKeyNZIMRLLORAQMMZ-KRWDZBQOSA-N
XLogP1.81
TPSA78.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 51.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S)-2-amino-N-[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]-3-methylbutanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-amino-N-[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]-2-phenylacetamide;dihydrochloride
CID 119872304
N-[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]cyclobutanecarboxamide
CID 110921226
(2S)-2-amino-N-[3-(hydroxymethyl)phenyl]-3-methylbutanamide
CID 61179301
4-(aminomethyl)-N-[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]benzamide
CID 119872345
(2S,3S)-2-amino-3-methyl-N-[3-(pyrrolidin-1-ylmethyl)phenyl]pentanamide
CID 61178548
3-amino-N-[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]benzamide
CID 119872361
N-[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]-4-(methylamino)butanamide
CID 119872315
2-amino-N-[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]-2-phenylpropanamide;dihydrochloride
CID 120596313
2-fluoro-N-[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]benzamide
CID 110921235
(2S)-2-amino-N-[(1-benzylpiperidin-4-yl)methyl]-3-methylbutanamide
CID 66565315
1-[[3-[[(2S)-2-amino-4-methylpentanoyl]amino]phenyl]methyl]piperidine-4-carboxamide;dihydrochloride
CID 119853121
1-[[3-[[2-methyl-3-(methylamino)propanoyl]amino]phenyl]methyl]piperidine-4-carboxamide;dihydrochloride
CID 119853105

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]-3-methylbutanamide?
The IUPAC name of (2S)-2-amino-N-[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]-3-methylbutanamide (CID 119872351) is (2S)-2-amino-N-[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]-3-methylbutanamide.
What is the SMILES notation for (2S)-2-amino-N-[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]-3-methylbutanamide?
The canonical SMILES for (2S)-2-amino-N-[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]-3-methylbutanamide is CC(C)[C@H](N)C(=O)Nc1cccc(CN2CCC(CO)CC2)c1.
What is the InChIKey of (2S)-2-amino-N-[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]-3-methylbutanamide?
The InChIKey is NZIMRLLORAQMMZ-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H29N3O2/c1-13(2)17(19)18(23)20-16-5-3-4-15(10-16)11-21-8-6-14(12-22)7-9-21/h3-5,10,13-14,17,22H,6-9,11-12,19H2,1-2H3,(H,20,23)/t17-/m0/s1.
What are the key properties of (2S)-2-amino-N-[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]-3-methylbutanamide?
(2S)-2-amino-N-[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]-3-methylbutanamide has a molecular weight of 319.45 g/mol, XLogP of 1.81, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]-3-methylbutanamide is sourced from PubChem (CID 119872351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).