N-(2-aminoethyl)-3-[(1S)-1-hydroxy-5-methoxy-1-[2-(2-methylphenoxy)phenyl]pentyl]-N-methylpiperidine-1-carboxamide

C28H41N3O4 — CID 67192984

IUPACN-(2-aminoethyl)-3-[(1S)-1-hydroxy-5-methoxy-1-[2-(2-methylphenoxy)phenyl]pentyl]-N-methylpiperidine-1-carboxamide
SMILESCOCCCC[C@@](O)(c1ccccc1Oc1ccccc1C)C1CCCN(C(=O)N(C)CCN)C1
InChIInChI=1S/C28H41N3O4/c1-22-11-4-6-14-25(22)35-26-15-7-5-13-24(26)28(33,16-8-9-20-34-3)23-12-10-18-31(21-23)27(32)30(2)19-17-29/h4-7,11,13-15,23,33H,8-10,12,16-21,29H2,1-3H3/t23?,28-/m0/s1
InChIKeyZSHOJMHLZYTICE-WOKNPCPGSA-N
MW483.65 g/mol
LogP4.51
Rot. Bonds11

About N-(2-aminoethyl)-3-[(1S)-1-hydroxy-5-methoxy-1-[2-(2-methylphenoxy)phenyl]pentyl]-N-methylpiperidine-1-carboxamide

N-(2-aminoethyl)-3-[(1S)-1-hydroxy-5-methoxy-1-[2-(2-methylphenoxy)phenyl]pentyl]-N-methylpiperidine-1-carboxamide (PubChem CID 67192984) has the molecular formula C28H41N3O4 and a molecular weight of 483.65 g/mol. Its IUPAC name is N-(2-aminoethyl)-3-[(1S)-1-hydroxy-5-methoxy-1-[2-(2-methylphenoxy)phenyl]pentyl]-N-methylpiperidine-1-carboxamide.

Molecular Properties

Compound NameN-(2-aminoethyl)-3-[(1S)-1-hydroxy-5-methoxy-1-[2-(2-methylphenoxy)phenyl]pentyl]-N-methylpiperidine-1-carboxamide
PubChem CID67192984
Molecular FormulaC28H41N3O4
Molecular Weight483.65 g/mol
Exact Mass483.31
IUPAC NameN-(2-aminoethyl)-3-[(1S)-1-hydroxy-5-methoxy-1-[2-(2-methylphenoxy)phenyl]pentyl]-N-methylpiperidine-1-carboxamide
SMILESCOCCCC[C@@](O)(c1ccccc1Oc1ccccc1C)C1CCCN(C(=O)N(C)CCN)C1
InChIInChI=1S/C28H41N3O4/c1-22-11-4-6-14-25(22)35-26-15-7-5-13-24(26)28(33,16-8-9-20-34-3)23-12-10-18-31(21-23)27(32)30(2)19-17-29/h4-7,11,13-15,23,33H,8-10,12,16-21,29H2,1-3H3/t23?,28-/m0/s1
InChIKeyZSHOJMHLZYTICE-WOKNPCPGSA-N
XLogP4.51
TPSA88.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.65
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-(2-aminoethyl)-3-[(1S)-1-hydroxy-5-methoxy-1-[2-(2-methylphenoxy)phenyl]pentyl]-N-methylpiperidine-1-carboxamide 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

4-amino-1-[(3R)-3-[(1S)-1-hydroxy-5-methoxy-1-[2-(2-methylphenoxy)phenyl]pentyl]piperidin-1-yl]butan-1-one
CID 59620446
(3-aminocyclohexyl)-[3-[1-hydroxy-5-methoxy-1-[2-(2-methylphenoxy)phenyl]pentyl]piperidin-1-yl]methanone
CID 68991703
1-[(3R)-3-[(1S)-1-[2-(2-chloro-6-methylphenoxy)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]ethanone
CID 145491031
[(3R,4S)-3-amino-4-hydroxypyrrolidin-1-yl]-[3-[(1S)-1-[2-(2-ethylphenoxy)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]methanone
CID 68989146
(3-amino-4-hydroxypyrrolidin-1-yl)-[3-[1-[2-(2-ethylphenoxy)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]methanone
CID 68991737
(3-amino-4-hydroxycyclopentyl)-[3-[5-ethoxy-1-hydroxy-1-[2-(2-methylphenoxy)phenyl]pentyl]piperidin-1-yl]methanone
CID 68990476
[(3R)-3-[(1S)-5-ethoxy-1-hydroxy-1-[2-(2-methylphenoxy)phenyl]pentyl]piperidin-1-yl]-[(3S,4R)-3-hydroxy-4-(methylamino)pyrrolidin-1-yl]methanone
CID 143558385
(3R)-3-[(1S)-1-[3-fluoro-2-(2-methylphenoxy)phenyl]-1-hydroxy-5-methoxypentyl]-N-[(2S)-1-(methylamino)propan-2-yl]piperidine-1-carboxamide;N-[(2S)-1-(methylamino)propan-2-yl]piperidine-1-carboxamide
CID 67194459
(3R)-3-[(1S)-1-[2-(2-chlorophenoxy)phenyl]-1-hydroxy-5-methoxypentyl]-N-[1-(methylamino)propan-2-yl]piperidine-1-carboxamide
CID 67191381
[(1S,3R)-3-aminocyclopentyl]-[(3R)-3-[(1S)-1-hydroxy-5-methoxy-1-(2-phenoxyphenyl)pentyl]piperidin-1-yl]methanone
CID 56679709
[(3R)-3-[(1S)-1-[3-fluoro-2-(2-methylphenoxy)phenyl]-1-hydroxy-5-methoxypentyl]piperidin-1-yl]-[2-(methylaminomethyl)cyclopropyl]methanone
CID 68991861
3-[(1S)-1-[3-fluoro-2-(2-methylphenoxy)phenyl]-1-hydroxy-5-methoxypentyl]-N-[(2R,3S)-3-hydroxy-4-methyl-1-(methylamino)pentan-2-yl]piperidine-1-carboxamide
CID 67190737

Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-3-[(1S)-1-hydroxy-5-methoxy-1-[2-(2-methylphenoxy)phenyl]pentyl]-N-methylpiperidine-1-carboxamide?
The IUPAC name of N-(2-aminoethyl)-3-[(1S)-1-hydroxy-5-methoxy-1-[2-(2-methylphenoxy)phenyl]pentyl]-N-methylpiperidine-1-carboxamide (CID 67192984) is N-(2-aminoethyl)-3-[(1S)-1-hydroxy-5-methoxy-1-[2-(2-methylphenoxy)phenyl]pentyl]-N-methylpiperidine-1-carboxamide.
What is the SMILES notation for N-(2-aminoethyl)-3-[(1S)-1-hydroxy-5-methoxy-1-[2-(2-methylphenoxy)phenyl]pentyl]-N-methylpiperidine-1-carboxamide?
The canonical SMILES for N-(2-aminoethyl)-3-[(1S)-1-hydroxy-5-methoxy-1-[2-(2-methylphenoxy)phenyl]pentyl]-N-methylpiperidine-1-carboxamide is COCCCC[C@@](O)(c1ccccc1Oc1ccccc1C)C1CCCN(C(=O)N(C)CCN)C1.
What is the InChIKey of N-(2-aminoethyl)-3-[(1S)-1-hydroxy-5-methoxy-1-[2-(2-methylphenoxy)phenyl]pentyl]-N-methylpiperidine-1-carboxamide?
The InChIKey is ZSHOJMHLZYTICE-WOKNPCPGSA-N. The full InChI is InChI=1S/C28H41N3O4/c1-22-11-4-6-14-25(22)35-26-15-7-5-13-24(26)28(33,16-8-9-20-34-3)23-12-10-18-31(21-23)27(32)30(2)19-17-29/h4-7,11,13-15,23,33H,8-10,12,16-21,29H2,1-3H3/t23?,28-/m0/s1.
What are the key properties of N-(2-aminoethyl)-3-[(1S)-1-hydroxy-5-methoxy-1-[2-(2-methylphenoxy)phenyl]pentyl]-N-methylpiperidine-1-carboxamide?
N-(2-aminoethyl)-3-[(1S)-1-hydroxy-5-methoxy-1-[2-(2-methylphenoxy)phenyl]pentyl]-N-methylpiperidine-1-carboxamide has a molecular weight of 483.65 g/mol, XLogP of 4.51, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-3-[(1S)-1-hydroxy-5-methoxy-1-[2-(2-methylphenoxy)phenyl]pentyl]-N-methylpiperidine-1-carboxamide is sourced from PubChem (CID 67192984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).