N-[2-[furan-2-ylmethyl-[[(2R)-oxolan-2-yl]methyl]amino]-2-oxoethyl]-4-nitro-N-prop-2-enylbenzamide

C22H25N3O6 — CID 93110167

IUPACN-[2-[furan-2-ylmethyl-[[(2R)-oxolan-2-yl]methyl]amino]-2-oxoethyl]-4-nitro-N-prop-2-enylbenzamide
SMILESC=CCN(CC(=O)N(Cc1ccco1)C[C@H]1CCCO1)C(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H25N3O6/c1-2-11-23(22(27)17-7-9-18(10-8-17)25(28)29)16-21(26)24(14-19-5-3-12-30-19)15-20-6-4-13-31-20/h2-3,5,7-10,12,20H,1,4,6,11,13-16H2/t20-/m1/s1
InChIKeyPUOSGNPTIAFWSY-HXUWFJFHSA-N
MW427.46 g/mol
LogP3.02
Rot. Bonds10

About N-[2-[furan-2-ylmethyl-[[(2R)-oxolan-2-yl]methyl]amino]-2-oxoethyl]-4-nitro-N-prop-2-enylbenzamide

N-[2-[furan-2-ylmethyl-[[(2R)-oxolan-2-yl]methyl]amino]-2-oxoethyl]-4-nitro-N-prop-2-enylbenzamide (PubChem CID 93110167) has the molecular formula C22H25N3O6 and a molecular weight of 427.46 g/mol. Its IUPAC name is N-[2-[furan-2-ylmethyl-[[(2R)-oxolan-2-yl]methyl]amino]-2-oxoethyl]-4-nitro-N-prop-2-enylbenzamide.

Molecular Properties

Compound NameN-[2-[furan-2-ylmethyl-[[(2R)-oxolan-2-yl]methyl]amino]-2-oxoethyl]-4-nitro-N-prop-2-enylbenzamide
PubChem CID93110167
Molecular FormulaC22H25N3O6
Molecular Weight427.46 g/mol
Exact Mass427.17
IUPAC NameN-[2-[furan-2-ylmethyl-[[(2R)-oxolan-2-yl]methyl]amino]-2-oxoethyl]-4-nitro-N-prop-2-enylbenzamide
SMILESC=CCN(CC(=O)N(Cc1ccco1)C[C@H]1CCCO1)C(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H25N3O6/c1-2-11-23(22(27)17-7-9-18(10-8-17)25(28)29)16-21(26)24(14-19-5-3-12-30-19)15-20-6-4-13-31-20/h2-3,5,7-10,12,20H,1,4,6,11,13-16H2/t20-/m1/s1
InChIKeyPUOSGNPTIAFWSY-HXUWFJFHSA-N
XLogP3.02
TPSA106.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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-butyl-N-[2-[furan-2-ylmethyl-[[(2R)-oxolan-2-yl]methyl]amino]-2-oxoethyl]-4-nitrobenzamide
CID 93110023
2-[(2-chloroacetyl)-prop-2-enylamino]-N-(furan-2-ylmethyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 93110158
N-(furan-2-ylmethyl)-3,5-dinitro-N-(oxolan-2-ylmethyl)benzamide
CID 42664603
N-[2-[furan-2-ylmethyl(oxolan-2-ylmethyl)amino]-2-oxoethyl]-2-phenyl-N-prop-2-enylacetamide
CID 3943750
trans-(1R,2R)-N-[2-[furan-2-ylmethyl-[[(2S)-oxolan-2-yl]methyl]amino]-2-oxoethyl]-2-phenyl-N-prop-2-enylcyclopropane-1-carboxamide
CID 11892916
N-[2-[furan-2-ylmethyl(oxolan-2-ylmethyl)amino]-2-oxoethyl]-3-(4-nitrophenyl)-N-propan-2-ylprop-2-enamide
CID 3638963
(E)-N-[2-[(4-fluorophenyl)methyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-3-(4-nitrophenyl)-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 6023663
(2S)-N-[2-[furan-2-ylmethyl-[[(2R)-oxolan-2-yl]methyl]amino]-2-oxoethyl]-2-phenyl-N-prop-2-enylbutanamide
CID 7225373
N-[2-[furan-2-ylmethyl(oxolan-2-ylmethyl)amino]-2-oxoethyl]-4-methyl-N-(2-methylpropyl)benzamide
CID 5146816
N-[2-[furan-2-ylmethyl(oxolan-2-ylmethyl)amino]-2-oxoethyl]-N-(3-morpholin-4-ylpropyl)-3-(4-nitrophenyl)prop-2-enamide
CID 4040954
N-[2-[furan-2-ylmethyl(oxolan-2-ylmethyl)amino]-2-oxoethyl]-N-(2-methylpropyl)benzamide
CID 5146813
2-[(2,4-dinitrophenyl)sulfonyl-propan-2-ylamino]-N-(furan-2-ylmethyl)-N-(oxolan-2-ylmethyl)acetamide
CID 4202373

Frequently Asked Questions

What is the IUPAC name of N-[2-[furan-2-ylmethyl-[[(2R)-oxolan-2-yl]methyl]amino]-2-oxoethyl]-4-nitro-N-prop-2-enylbenzamide?
The IUPAC name of N-[2-[furan-2-ylmethyl-[[(2R)-oxolan-2-yl]methyl]amino]-2-oxoethyl]-4-nitro-N-prop-2-enylbenzamide (CID 93110167) is N-[2-[furan-2-ylmethyl-[[(2R)-oxolan-2-yl]methyl]amino]-2-oxoethyl]-4-nitro-N-prop-2-enylbenzamide.
What is the SMILES notation for N-[2-[furan-2-ylmethyl-[[(2R)-oxolan-2-yl]methyl]amino]-2-oxoethyl]-4-nitro-N-prop-2-enylbenzamide?
The canonical SMILES for N-[2-[furan-2-ylmethyl-[[(2R)-oxolan-2-yl]methyl]amino]-2-oxoethyl]-4-nitro-N-prop-2-enylbenzamide is C=CCN(CC(=O)N(Cc1ccco1)C[C@H]1CCCO1)C(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[2-[furan-2-ylmethyl-[[(2R)-oxolan-2-yl]methyl]amino]-2-oxoethyl]-4-nitro-N-prop-2-enylbenzamide?
The InChIKey is PUOSGNPTIAFWSY-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H25N3O6/c1-2-11-23(22(27)17-7-9-18(10-8-17)25(28)29)16-21(26)24(14-19-5-3-12-30-19)15-20-6-4-13-31-20/h2-3,5,7-10,12,20H,1,4,6,11,13-16H2/t20-/m1/s1.
What are the key properties of N-[2-[furan-2-ylmethyl-[[(2R)-oxolan-2-yl]methyl]amino]-2-oxoethyl]-4-nitro-N-prop-2-enylbenzamide?
N-[2-[furan-2-ylmethyl-[[(2R)-oxolan-2-yl]methyl]amino]-2-oxoethyl]-4-nitro-N-prop-2-enylbenzamide has a molecular weight of 427.46 g/mol, XLogP of 3.02, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[furan-2-ylmethyl-[[(2R)-oxolan-2-yl]methyl]amino]-2-oxoethyl]-4-nitro-N-prop-2-enylbenzamide is sourced from PubChem (CID 93110167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).