3-amino-N-[[1-[[5-(4-nitrophenyl)furan-2-yl]methyl]piperidin-2-yl]methyl]propanamide

C20H26N4O4 — CID 120911164

IUPAC3-amino-N-[[1-[[5-(4-nitrophenyl)furan-2-yl]methyl]piperidin-2-yl]methyl]propanamide
SMILESNCCC(=O)NCC1CCCCN1Cc1ccc(-c2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C20H26N4O4/c21-11-10-20(25)22-13-17-3-1-2-12-23(17)14-18-8-9-19(28-18)15-4-6-16(7-5-15)24(26)27/h4-9,17H,1-3,10-14,21H2,(H,22,25)
InChIKeyXEUVVKFZMWVKTH-UHFFFAOYSA-N
MW386.45 g/mol
LogP2.67
Rot. Bonds8

About 3-amino-N-[[1-[[5-(4-nitrophenyl)furan-2-yl]methyl]piperidin-2-yl]methyl]propanamide

3-amino-N-[[1-[[5-(4-nitrophenyl)furan-2-yl]methyl]piperidin-2-yl]methyl]propanamide (PubChem CID 120911164) has the molecular formula C20H26N4O4 and a molecular weight of 386.45 g/mol. Its IUPAC name is 3-amino-N-[[1-[[5-(4-nitrophenyl)furan-2-yl]methyl]piperidin-2-yl]methyl]propanamide.

Molecular Properties

Compound Name3-amino-N-[[1-[[5-(4-nitrophenyl)furan-2-yl]methyl]piperidin-2-yl]methyl]propanamide
PubChem CID120911164
Molecular FormulaC20H26N4O4
Molecular Weight386.45 g/mol
Exact Mass386.20
IUPAC Name3-amino-N-[[1-[[5-(4-nitrophenyl)furan-2-yl]methyl]piperidin-2-yl]methyl]propanamide
SMILESNCCC(=O)NCC1CCCCN1Cc1ccc(-c2ccc([N+](=O)[O-])cc2)o1
InChIInChI=1S/C20H26N4O4/c21-11-10-20(25)22-13-17-3-1-2-12-23(17)14-18-8-9-19(28-18)15-4-6-16(7-5-15)24(26)27/h4-9,17H,1-3,10-14,21H2,(H,22,25)
InChIKeyXEUVVKFZMWVKTH-UHFFFAOYSA-N
XLogP2.67
TPSA114.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-amino-N-[[1-[(4-chloro-3-nitrophenyl)methyl]piperidin-2-yl]methyl]propanamide;hydrochloride
CID 120910957
3-amino-N-[[1-[(5-phenyl-1,2-oxazol-3-yl)methyl]piperidin-2-yl]methyl]propanamide
CID 120967146
3-amino-N-[[1-[(4-methyl-3-nitrophenyl)methyl]piperidin-2-yl]methyl]propanamide;hydrochloride
CID 120911335
3-amino-N-[[1-[2-(4-nitrophenyl)sulfanylacetyl]piperidin-2-yl]methyl]propanamide;hydrochloride
CID 120579500
3-amino-N-[[1-[(3-chloro-2-fluorophenyl)methyl]piperidin-2-yl]methyl]propanamide
CID 120910902
(2R,3R)-2-methyl-1-[[5-(4-nitrophenyl)furan-2-yl]methyl]piperidine-3-carboxylic acid
CID 122124808
3-amino-N-[[1-(thiophen-2-ylmethyl)piperidin-2-yl]methyl]propanamide;hydrochloride
CID 120911439
3-amino-N-[[1-[(4-methoxy-3-nitrophenyl)methyl]piperidin-2-yl]methyl]propanamide;hydrochloride
CID 120581326
3-amino-N-[[1-[(2-ethylpyrazol-3-yl)methyl]piperidin-2-yl]methyl]propanamide
CID 120911130
3-amino-N-[[1-[(3-chloro-2-pyridinyl)methyl]piperidin-2-yl]methyl]propanamide
CID 166247213
3-amino-N-[[1-[(2-bromophenyl)methyl]piperidin-2-yl]methyl]propanamide;hydrochloride
CID 120581348
3-amino-N-[[1-[(3,5-dimethylphenyl)methyl]piperidin-2-yl]methyl]propanamide
CID 120581429

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[[1-[[5-(4-nitrophenyl)furan-2-yl]methyl]piperidin-2-yl]methyl]propanamide?
The IUPAC name of 3-amino-N-[[1-[[5-(4-nitrophenyl)furan-2-yl]methyl]piperidin-2-yl]methyl]propanamide (CID 120911164) is 3-amino-N-[[1-[[5-(4-nitrophenyl)furan-2-yl]methyl]piperidin-2-yl]methyl]propanamide.
What is the SMILES notation for 3-amino-N-[[1-[[5-(4-nitrophenyl)furan-2-yl]methyl]piperidin-2-yl]methyl]propanamide?
The canonical SMILES for 3-amino-N-[[1-[[5-(4-nitrophenyl)furan-2-yl]methyl]piperidin-2-yl]methyl]propanamide is NCCC(=O)NCC1CCCCN1Cc1ccc(-c2ccc([N+](=O)[O-])cc2)o1.
What is the InChIKey of 3-amino-N-[[1-[[5-(4-nitrophenyl)furan-2-yl]methyl]piperidin-2-yl]methyl]propanamide?
The InChIKey is XEUVVKFZMWVKTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O4/c21-11-10-20(25)22-13-17-3-1-2-12-23(17)14-18-8-9-19(28-18)15-4-6-16(7-5-15)24(26)27/h4-9,17H,1-3,10-14,21H2,(H,22,25).
What are the key properties of 3-amino-N-[[1-[[5-(4-nitrophenyl)furan-2-yl]methyl]piperidin-2-yl]methyl]propanamide?
3-amino-N-[[1-[[5-(4-nitrophenyl)furan-2-yl]methyl]piperidin-2-yl]methyl]propanamide has a molecular weight of 386.45 g/mol, XLogP of 2.67, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[[1-[[5-(4-nitrophenyl)furan-2-yl]methyl]piperidin-2-yl]methyl]propanamide is sourced from PubChem (CID 120911164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).