tert-butyl N-[3-[3-[(2S)-2-methylpiperidin-1-yl]propylcarbamoyl]phenyl]carbamate

C21H33N3O3 — CID 9473842

IUPACtert-butyl N-[3-[3-[(2S)-2-methylpiperidin-1-yl]propylcarbamoyl]phenyl]carbamate
SMILESC[C@H]1CCCCN1CCCNC(=O)c1cccc(NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C21H33N3O3/c1-16-9-5-6-13-24(16)14-8-12-22-19(25)17-10-7-11-18(15-17)23-20(26)27-21(2,3)4/h7,10-11,15-16H,5-6,8-9,12-14H2,1-4H3,(H,22,25)(H,23,26)/t16-/m0/s1
InChIKeyKKLOVBWXYQOIIX-INIZCTEOSA-N
MW375.51 g/mol
LogP4.03
Rot. Bonds6

About tert-butyl N-[3-[3-[(2S)-2-methylpiperidin-1-yl]propylcarbamoyl]phenyl]carbamate

tert-butyl N-[3-[3-[(2S)-2-methylpiperidin-1-yl]propylcarbamoyl]phenyl]carbamate (PubChem CID 9473842) has the molecular formula C21H33N3O3 and a molecular weight of 375.51 g/mol. Its IUPAC name is tert-butyl N-[3-[3-[(2S)-2-methylpiperidin-1-yl]propylcarbamoyl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[3-[(2S)-2-methylpiperidin-1-yl]propylcarbamoyl]phenyl]carbamate
PubChem CID9473842
Molecular FormulaC21H33N3O3
Molecular Weight375.51 g/mol
Exact Mass375.25
IUPAC Nametert-butyl N-[3-[3-[(2S)-2-methylpiperidin-1-yl]propylcarbamoyl]phenyl]carbamate
SMILESC[C@H]1CCCCN1CCCNC(=O)c1cccc(NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C21H33N3O3/c1-16-9-5-6-13-24(16)14-8-12-22-19(25)17-10-7-11-18(15-17)23-20(26)27-21(2,3)4/h7,10-11,15-16H,5-6,8-9,12-14H2,1-4H3,(H,22,25)(H,23,26)/t16-/m0/s1
InChIKeyKKLOVBWXYQOIIX-INIZCTEOSA-N
XLogP4.03
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.51
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl N-[3-[3-[(2S)-2-methylpiperidin-1-yl]propylcarbamoyl]phenyl]carbamate 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

3-(methanesulfonamido)-N-[3-(2-methylpiperidin-1-yl)propyl]benzamide
CID 51221498
5-methyl-N-[3-[3-[(2R)-2-methylpiperidin-1-yl]propylcarbamoyl]phenyl]-1,3,4-thiadiazole-2-carboxamide
CID 92871048
N-[3-(2-methylpiperidin-1-yl)propyl]benzamide
CID 60668475
methyl 3-[4-(2-methylpiperidin-1-yl)butylcarbamoyl]benzoate
CID 60516453
N-[3-[3-[(2S)-2-methylpiperidin-1-yl]propylcarbamoyl]phenyl]-5-propyl-1,3,4-thiadiazole-2-carboxamide
CID 92871066
tert-butyl N-[3-(2-methylpiperidine-1-carbonyl)phenyl]carbamate
CID 24537551
ethyl N-[4-[3-[(2S)-2-methylpiperidin-1-yl]propylcarbamoyl]phenyl]carbamate
CID 9473918
3-[(3-chlorophenyl)sulfamoyl]-N-[4-(2-methylpiperidin-1-yl)butyl]benzamide
CID 55725020
1-(3-methylphenyl)-3-[3-(2-methylpiperidin-1-yl)propyl]urea
CID 51244180
tert-butyl N-[3-[3-(2-methylpiperidin-1-yl)propylamino]propyl]carbamate
CID 103821611
N-[4-(2-methylpiperidin-1-yl)butyl]naphthalene-2-carboxamide
CID 51115795
3,4-dichloro-N-[3-[(2S)-2-methylpiperidin-1-yl]propyl]benzamide
CID 9473209

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[3-[(2S)-2-methylpiperidin-1-yl]propylcarbamoyl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[3-[3-[(2S)-2-methylpiperidin-1-yl]propylcarbamoyl]phenyl]carbamate (CID 9473842) is tert-butyl N-[3-[3-[(2S)-2-methylpiperidin-1-yl]propylcarbamoyl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[3-[(2S)-2-methylpiperidin-1-yl]propylcarbamoyl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[3-[(2S)-2-methylpiperidin-1-yl]propylcarbamoyl]phenyl]carbamate is C[C@H]1CCCCN1CCCNC(=O)c1cccc(NC(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl N-[3-[3-[(2S)-2-methylpiperidin-1-yl]propylcarbamoyl]phenyl]carbamate?
The InChIKey is KKLOVBWXYQOIIX-INIZCTEOSA-N. The full InChI is InChI=1S/C21H33N3O3/c1-16-9-5-6-13-24(16)14-8-12-22-19(25)17-10-7-11-18(15-17)23-20(26)27-21(2,3)4/h7,10-11,15-16H,5-6,8-9,12-14H2,1-4H3,(H,22,25)(H,23,26)/t16-/m0/s1.
What are the key properties of tert-butyl N-[3-[3-[(2S)-2-methylpiperidin-1-yl]propylcarbamoyl]phenyl]carbamate?
tert-butyl N-[3-[3-[(2S)-2-methylpiperidin-1-yl]propylcarbamoyl]phenyl]carbamate has a molecular weight of 375.51 g/mol, XLogP of 4.03, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[3-[(2S)-2-methylpiperidin-1-yl]propylcarbamoyl]phenyl]carbamate is sourced from PubChem (CID 9473842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).