4-amino-2-ethoxy-N-[(3R,4S)-3-methoxy-1-(4-oxo-4-pyrrolidin-1-ylbutyl)piperidin-4-yl]-5-nitrobenzamide

C23H35N5O6 — CID 67922944

IUPAC4-amino-2-ethoxy-N-[(3R,4S)-3-methoxy-1-(4-oxo-4-pyrrolidin-1-ylbutyl)piperidin-4-yl]-5-nitrobenzamide
SMILESCCOc1cc(N)c([N+](=O)[O-])cc1C(=O)N[C@H]1CCN(CCCC(=O)N2CCCC2)C[C@H]1OC
InChIInChI=1S/C23H35N5O6/c1-3-34-20-14-17(24)19(28(31)32)13-16(20)23(30)25-18-8-12-26(15-21(18)33-2)9-6-7-22(29)27-10-4-5-11-27/h13-14,18,21H,3-12,15,24H2,1-2H3,(H,25,30)/t18-,21+/m0/s1
InChIKeyIJFRKUSWOQKQRJ-GHTZIAJQSA-N
MW477.56 g/mol
LogP1.80
Rot. Bonds10

About 4-amino-2-ethoxy-N-[(3R,4S)-3-methoxy-1-(4-oxo-4-pyrrolidin-1-ylbutyl)piperidin-4-yl]-5-nitrobenzamide

4-amino-2-ethoxy-N-[(3R,4S)-3-methoxy-1-(4-oxo-4-pyrrolidin-1-ylbutyl)piperidin-4-yl]-5-nitrobenzamide (PubChem CID 67922944) has the molecular formula C23H35N5O6 and a molecular weight of 477.56 g/mol. Its IUPAC name is 4-amino-2-ethoxy-N-[(3R,4S)-3-methoxy-1-(4-oxo-4-pyrrolidin-1-ylbutyl)piperidin-4-yl]-5-nitrobenzamide.

Molecular Properties

Compound Name4-amino-2-ethoxy-N-[(3R,4S)-3-methoxy-1-(4-oxo-4-pyrrolidin-1-ylbutyl)piperidin-4-yl]-5-nitrobenzamide
PubChem CID67922944
Molecular FormulaC23H35N5O6
Molecular Weight477.56 g/mol
Exact Mass477.26
IUPAC Name4-amino-2-ethoxy-N-[(3R,4S)-3-methoxy-1-(4-oxo-4-pyrrolidin-1-ylbutyl)piperidin-4-yl]-5-nitrobenzamide
SMILESCCOc1cc(N)c([N+](=O)[O-])cc1C(=O)N[C@H]1CCN(CCCC(=O)N2CCCC2)C[C@H]1OC
InChIInChI=1S/C23H35N5O6/c1-3-34-20-14-17(24)19(28(31)32)13-16(20)23(30)25-18-8-12-26(15-21(18)33-2)9-6-7-22(29)27-10-4-5-11-27/h13-14,18,21H,3-12,15,24H2,1-2H3,(H,25,30)/t18-,21+/m0/s1
InChIKeyIJFRKUSWOQKQRJ-GHTZIAJQSA-N
XLogP1.80
TPSA140.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.56
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-amino-5-chloro-2-methoxy-N-[(3R,4S)-3-methoxy-1-(4-oxo-4-pyrrolidin-1-ylbutyl)piperidin-4-yl]benzamide
CID 67922911
N-[(3R,4S)-1-[4-(4-acetylpiperidin-1-yl)-4-oxobutyl]-3-methoxypiperidin-4-yl]-4-amino-5-chloro-2-methoxybenzamide
CID 67922964
4-amino-5-chloro-2-methoxy-N-[3-methoxy-1-(3-oxo-3-piperidin-1-ylpropyl)piperidin-4-yl]benzamide
CID 19994844
2-methoxy-N-[3-methoxy-1-(4-oxo-4-piperidin-1-ylbutyl)piperidin-4-yl]benzamide
CID 70049058
5-chloro-2-methoxy-N-[3-methoxy-1-(4-oxo-4-pyrrolidin-1-ylbutyl)piperidin-4-yl]-4-(methylamino)benzamide
CID 19994868
5-tert-butyl-2-hydroxy-N-[(3S,4R)-3-methoxy-1-(4-oxo-4-pyrrolidin-1-ylbutyl)piperidin-4-yl]benzamide
CID 15078525
N-[4-[(3R,4S)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]butyl]-N-methylpyrrolidine-1-carboxamide;hydrate
CID 67922664
2-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]ethyl pyrrolidine-1-carboxylate
CID 19994885
4-amino-5-chloro-2-methoxy-N-[(3R,4S)-3-methoxy-1-[2-(1-propanoylpiperidin-4-yl)ethyl]piperidin-4-yl]benzamide
CID 68593732
4-amino-5-chloro-2-methoxy-N-[3-methoxy-1-[2-(1-propanoylpiperidin-4-yl)ethyl]piperidin-4-yl]benzamide
CID 68593727
4-amino-5-chloro-N-[(3R,4S)-1-(3-hydroxypropyl)-3-methoxypiperidin-4-yl]-2-methoxybenzamide
CID 142644081
ethyl (3R,4S)-4-[(4-chloro-2-methoxy-5-nitrobenzoyl)amino]-3-methoxypiperidine-1-carboxylate
CID 67928767

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-ethoxy-N-[(3R,4S)-3-methoxy-1-(4-oxo-4-pyrrolidin-1-ylbutyl)piperidin-4-yl]-5-nitrobenzamide?
The IUPAC name of 4-amino-2-ethoxy-N-[(3R,4S)-3-methoxy-1-(4-oxo-4-pyrrolidin-1-ylbutyl)piperidin-4-yl]-5-nitrobenzamide (CID 67922944) is 4-amino-2-ethoxy-N-[(3R,4S)-3-methoxy-1-(4-oxo-4-pyrrolidin-1-ylbutyl)piperidin-4-yl]-5-nitrobenzamide.
What is the SMILES notation for 4-amino-2-ethoxy-N-[(3R,4S)-3-methoxy-1-(4-oxo-4-pyrrolidin-1-ylbutyl)piperidin-4-yl]-5-nitrobenzamide?
The canonical SMILES for 4-amino-2-ethoxy-N-[(3R,4S)-3-methoxy-1-(4-oxo-4-pyrrolidin-1-ylbutyl)piperidin-4-yl]-5-nitrobenzamide is CCOc1cc(N)c([N+](=O)[O-])cc1C(=O)N[C@H]1CCN(CCCC(=O)N2CCCC2)C[C@H]1OC.
What is the InChIKey of 4-amino-2-ethoxy-N-[(3R,4S)-3-methoxy-1-(4-oxo-4-pyrrolidin-1-ylbutyl)piperidin-4-yl]-5-nitrobenzamide?
The InChIKey is IJFRKUSWOQKQRJ-GHTZIAJQSA-N. The full InChI is InChI=1S/C23H35N5O6/c1-3-34-20-14-17(24)19(28(31)32)13-16(20)23(30)25-18-8-12-26(15-21(18)33-2)9-6-7-22(29)27-10-4-5-11-27/h13-14,18,21H,3-12,15,24H2,1-2H3,(H,25,30)/t18-,21+/m0/s1.
What are the key properties of 4-amino-2-ethoxy-N-[(3R,4S)-3-methoxy-1-(4-oxo-4-pyrrolidin-1-ylbutyl)piperidin-4-yl]-5-nitrobenzamide?
4-amino-2-ethoxy-N-[(3R,4S)-3-methoxy-1-(4-oxo-4-pyrrolidin-1-ylbutyl)piperidin-4-yl]-5-nitrobenzamide has a molecular weight of 477.56 g/mol, XLogP of 1.80, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-ethoxy-N-[(3R,4S)-3-methoxy-1-(4-oxo-4-pyrrolidin-1-ylbutyl)piperidin-4-yl]-5-nitrobenzamide is sourced from PubChem (CID 67922944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).