N-[2-[4-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]ethyl]-5-nitro-2-piperidin-1-ylbenzamide

C25H30N4O5 — CID 52703255

IUPACN-[2-[4-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]ethyl]-5-nitro-2-piperidin-1-ylbenzamide
SMILESO=C(COc1ccc(CCNC(=O)c2cc([N+](=O)[O-])ccc2N2CCCCC2)cc1)NC1CC1
InChIInChI=1S/C25H30N4O5/c30-24(27-19-6-7-19)17-34-21-9-4-18(5-10-21)12-13-26-25(31)22-16-20(29(32)33)8-11-23(22)28-14-2-1-3-15-28/h4-5,8-11,16,19H,1-3,6-7,12-15,17H2,(H,26,31)(H,27,30)
InChIKeyWMKNJQNDVJVYQC-UHFFFAOYSA-N
MW466.54 g/mol
LogP3.21
Rot. Bonds10

About N-[2-[4-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]ethyl]-5-nitro-2-piperidin-1-ylbenzamide

N-[2-[4-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]ethyl]-5-nitro-2-piperidin-1-ylbenzamide (PubChem CID 52703255) has the molecular formula C25H30N4O5 and a molecular weight of 466.54 g/mol. Its IUPAC name is N-[2-[4-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]ethyl]-5-nitro-2-piperidin-1-ylbenzamide.

Molecular Properties

Compound NameN-[2-[4-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]ethyl]-5-nitro-2-piperidin-1-ylbenzamide
PubChem CID52703255
Molecular FormulaC25H30N4O5
Molecular Weight466.54 g/mol
Exact Mass466.22
IUPAC NameN-[2-[4-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]ethyl]-5-nitro-2-piperidin-1-ylbenzamide
SMILESO=C(COc1ccc(CCNC(=O)c2cc([N+](=O)[O-])ccc2N2CCCCC2)cc1)NC1CC1
InChIInChI=1S/C25H30N4O5/c30-24(27-19-6-7-19)17-34-21-9-4-18(5-10-21)12-13-26-25(31)22-16-20(29(32)33)8-11-23(22)28-14-2-1-3-15-28/h4-5,8-11,16,19H,1-3,6-7,12-15,17H2,(H,26,31)(H,27,30)
InChIKeyWMKNJQNDVJVYQC-UHFFFAOYSA-N
XLogP3.21
TPSA113.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.54
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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

N-cyclooctyl-5-nitro-2-pyrrolidin-1-ylbenzamide
CID 56777624
[2-(cyclopentylamino)-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 7837411
N-[2-[4-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]ethyl]-1-(2-nitrophenyl)piperidine-4-carboxamide
CID 52703326
5-nitro-2-piperidin-1-yl-N-(2-thiophen-2-ylethyl)benzamide
CID 26313236
N-[2-(3-fluorophenoxy)ethyl]-5-nitro-2-piperidin-1-ylbenzamide
CID 35096217
5-nitro-N-[2-oxo-2-(propan-2-ylamino)ethyl]-2-piperidin-1-ylbenzamide
CID 26378988
N-(4-hydroxycyclohexyl)-2-(4-nitrophenoxy)acetamide
CID 43389141
2-(2-cyanophenyl)-N-[2-[4-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]ethyl]benzamide
CID 55893951
5-nitro-N-[2-(1-phenylpyrazol-4-yl)ethyl]-2-pyrrolidin-1-ylbenzamide
CID 55517730
N-[3-(butan-2-ylamino)-3-oxopropyl]-5-nitro-2-piperidin-1-ylbenzamide
CID 55948412
N-(2-hydroxypropyl)-5-nitro-2-piperidin-1-ylbenzamide
CID 78800109
2-chloro-4-nitro-N-[2-(4-pyrrolidin-1-ylphenyl)ethyl]benzamide
CID 16889539

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]ethyl]-5-nitro-2-piperidin-1-ylbenzamide?
The IUPAC name of N-[2-[4-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]ethyl]-5-nitro-2-piperidin-1-ylbenzamide (CID 52703255) is N-[2-[4-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]ethyl]-5-nitro-2-piperidin-1-ylbenzamide.
What is the SMILES notation for N-[2-[4-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]ethyl]-5-nitro-2-piperidin-1-ylbenzamide?
The canonical SMILES for N-[2-[4-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]ethyl]-5-nitro-2-piperidin-1-ylbenzamide is O=C(COc1ccc(CCNC(=O)c2cc([N+](=O)[O-])ccc2N2CCCCC2)cc1)NC1CC1.
What is the InChIKey of N-[2-[4-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]ethyl]-5-nitro-2-piperidin-1-ylbenzamide?
The InChIKey is WMKNJQNDVJVYQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O5/c30-24(27-19-6-7-19)17-34-21-9-4-18(5-10-21)12-13-26-25(31)22-16-20(29(32)33)8-11-23(22)28-14-2-1-3-15-28/h4-5,8-11,16,19H,1-3,6-7,12-15,17H2,(H,26,31)(H,27,30).
What are the key properties of N-[2-[4-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]ethyl]-5-nitro-2-piperidin-1-ylbenzamide?
N-[2-[4-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]ethyl]-5-nitro-2-piperidin-1-ylbenzamide has a molecular weight of 466.54 g/mol, XLogP of 3.21, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]ethyl]-5-nitro-2-piperidin-1-ylbenzamide is sourced from PubChem (CID 52703255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).