1-[1-[2-[3-[4-[4-(2-aminoethyl)-2-methylphenoxy]phenoxy]propylamino]-2-oxoethyl]piperidin-4-yl]-N-methylpiperidine-4-carboxamide

C32H47N5O4 — CID 177015440

IUPAC1-[1-[2-[3-[4-[4-(2-aminoethyl)-2-methylphenoxy]phenoxy]propylamino]-2-oxoethyl]piperidin-4-yl]-N-methylpiperidine-4-carboxamide
SMILESCNC(=O)C1CCN(C2CCN(CC(=O)NCCCOc3ccc(Oc4ccc(CCN)cc4C)cc3)CC2)CC1
InChIInChI=1S/C32H47N5O4/c1-24-22-25(10-15-33)4-9-30(24)41-29-7-5-28(6-8-29)40-21-3-16-35-31(38)23-36-17-13-27(14-18-36)37-19-11-26(12-20-37)32(39)34-2/h4-9,22,26-27H,3,10-21,23,33H2,1-2H3,(H,34,39)(H,35,38)
InChIKeyQBISYHHOPXGYRI-UHFFFAOYSA-N
MW565.76 g/mol
LogP3.10
Rot. Bonds13

About 1-[1-[2-[3-[4-[4-(2-aminoethyl)-2-methylphenoxy]phenoxy]propylamino]-2-oxoethyl]piperidin-4-yl]-N-methylpiperidine-4-carboxamide

1-[1-[2-[3-[4-[4-(2-aminoethyl)-2-methylphenoxy]phenoxy]propylamino]-2-oxoethyl]piperidin-4-yl]-N-methylpiperidine-4-carboxamide (PubChem CID 177015440) has the molecular formula C32H47N5O4 and a molecular weight of 565.76 g/mol. Its IUPAC name is 1-[1-[2-[3-[4-[4-(2-aminoethyl)-2-methylphenoxy]phenoxy]propylamino]-2-oxoethyl]piperidin-4-yl]-N-methylpiperidine-4-carboxamide.

Molecular Properties

Compound Name1-[1-[2-[3-[4-[4-(2-aminoethyl)-2-methylphenoxy]phenoxy]propylamino]-2-oxoethyl]piperidin-4-yl]-N-methylpiperidine-4-carboxamide
PubChem CID177015440
Molecular FormulaC32H47N5O4
Molecular Weight565.76 g/mol
Exact Mass565.36
IUPAC Name1-[1-[2-[3-[4-[4-(2-aminoethyl)-2-methylphenoxy]phenoxy]propylamino]-2-oxoethyl]piperidin-4-yl]-N-methylpiperidine-4-carboxamide
SMILESCNC(=O)C1CCN(C2CCN(CC(=O)NCCCOc3ccc(Oc4ccc(CCN)cc4C)cc3)CC2)CC1
InChIInChI=1S/C32H47N5O4/c1-24-22-25(10-15-33)4-9-30(24)41-29-7-5-28(6-8-29)40-21-3-16-35-31(38)23-36-17-13-27(14-18-36)37-19-11-26(12-20-37)32(39)34-2/h4-9,22,26-27H,3,10-21,23,33H2,1-2H3,(H,34,39)(H,35,38)
InChIKeyQBISYHHOPXGYRI-UHFFFAOYSA-N
XLogP3.10
TPSA109.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.76
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[(3-fluoro-4-methylphenyl)methylamino]-2-oxoethyl]-N-methylpiperidine-4-carboxamide
CID 42542998
1-[1-[2-[3-[(17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl)oxy]propylamino]-2-oxoethyl]piperidin-4-yl]-N-methylpiperidine-4-carboxamide
CID 177015621
1-[2-[4-(aminomethyl)phenoxy]ethyl]-N-methylpiperidine-4-carboxamide
CID 43576087
1-[2-[2-(4-tert-butylphenoxy)ethylamino]-2-oxoethyl]piperidine-4-carboxamide
CID 8557450
1-[2-[2-(4-ethoxyphenoxy)ethylamino]-2-oxoethyl]piperidine-4-carboxylic acid
CID 119908123
N-methyl-1-[2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl]piperidine-4-carboxamide
CID 42542896
N-[2-(4-methylphenoxy)ethyl]-1-[(4-methylphenyl)methyl]piperidine-4-carboxamide
CID 45021346
N-(3-methoxypropyl)-1-[2-oxo-2-(2-phenylethylamino)ethyl]piperidine-4-carboxamide
CID 55909398
N-[(4-fluorophenyl)methyl]-1-[2-(3-methoxypropylamino)-2-oxoethyl]piperidine-4-carboxamide
CID 78902359
1-[[4-(aminomethyl)-2-methylphenyl]methyl]-N-methylpiperidine-4-carboxamide
CID 114478612
1-[2-(4-fluorophenoxy)ethyl]-N-methylpiperidine-4-carboxamide
CID 134055069
N-(3-methoxypropyl)-1-[1-(3-phenylpropyl)piperidin-4-yl]piperidine-4-carboxamide
CID 28767990

Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-[3-[4-[4-(2-aminoethyl)-2-methylphenoxy]phenoxy]propylamino]-2-oxoethyl]piperidin-4-yl]-N-methylpiperidine-4-carboxamide?
The IUPAC name of 1-[1-[2-[3-[4-[4-(2-aminoethyl)-2-methylphenoxy]phenoxy]propylamino]-2-oxoethyl]piperidin-4-yl]-N-methylpiperidine-4-carboxamide (CID 177015440) is 1-[1-[2-[3-[4-[4-(2-aminoethyl)-2-methylphenoxy]phenoxy]propylamino]-2-oxoethyl]piperidin-4-yl]-N-methylpiperidine-4-carboxamide.
What is the SMILES notation for 1-[1-[2-[3-[4-[4-(2-aminoethyl)-2-methylphenoxy]phenoxy]propylamino]-2-oxoethyl]piperidin-4-yl]-N-methylpiperidine-4-carboxamide?
The canonical SMILES for 1-[1-[2-[3-[4-[4-(2-aminoethyl)-2-methylphenoxy]phenoxy]propylamino]-2-oxoethyl]piperidin-4-yl]-N-methylpiperidine-4-carboxamide is CNC(=O)C1CCN(C2CCN(CC(=O)NCCCOc3ccc(Oc4ccc(CCN)cc4C)cc3)CC2)CC1.
What is the InChIKey of 1-[1-[2-[3-[4-[4-(2-aminoethyl)-2-methylphenoxy]phenoxy]propylamino]-2-oxoethyl]piperidin-4-yl]-N-methylpiperidine-4-carboxamide?
The InChIKey is QBISYHHOPXGYRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H47N5O4/c1-24-22-25(10-15-33)4-9-30(24)41-29-7-5-28(6-8-29)40-21-3-16-35-31(38)23-36-17-13-27(14-18-36)37-19-11-26(12-20-37)32(39)34-2/h4-9,22,26-27H,3,10-21,23,33H2,1-2H3,(H,34,39)(H,35,38).
What are the key properties of 1-[1-[2-[3-[4-[4-(2-aminoethyl)-2-methylphenoxy]phenoxy]propylamino]-2-oxoethyl]piperidin-4-yl]-N-methylpiperidine-4-carboxamide?
1-[1-[2-[3-[4-[4-(2-aminoethyl)-2-methylphenoxy]phenoxy]propylamino]-2-oxoethyl]piperidin-4-yl]-N-methylpiperidine-4-carboxamide has a molecular weight of 565.76 g/mol, XLogP of 3.10, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-[3-[4-[4-(2-aminoethyl)-2-methylphenoxy]phenoxy]propylamino]-2-oxoethyl]piperidin-4-yl]-N-methylpiperidine-4-carboxamide is sourced from PubChem (CID 177015440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).