N-[2-[furan-2-ylmethyl(oxolan-2-ylmethyl)amino]-2-oxoethyl]-3-(4-nitrophenyl)-N-propan-2-ylprop-2-enamide

C24H29N3O6 — CID 3638963

IUPACN-[2-[furan-2-ylmethyl(oxolan-2-ylmethyl)amino]-2-oxoethyl]-3-(4-nitrophenyl)-N-propan-2-ylprop-2-enamide
SMILESCC(C)N(CC(=O)N(Cc1ccco1)CC1CCCO1)C(=O)C=Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H29N3O6/c1-18(2)26(23(28)12-9-19-7-10-20(11-8-19)27(30)31)17-24(29)25(15-21-5-3-13-32-21)16-22-6-4-14-33-22/h3,5,7-13,18,22H,4,6,14-17H2,1-2H3
InChIKeyHGJVVABQUMUZMT-UHFFFAOYSA-N
MW455.51 g/mol
LogP3.65
Rot. Bonds10

About N-[2-[furan-2-ylmethyl(oxolan-2-ylmethyl)amino]-2-oxoethyl]-3-(4-nitrophenyl)-N-propan-2-ylprop-2-enamide

N-[2-[furan-2-ylmethyl(oxolan-2-ylmethyl)amino]-2-oxoethyl]-3-(4-nitrophenyl)-N-propan-2-ylprop-2-enamide (PubChem CID 3638963) has the molecular formula C24H29N3O6 and a molecular weight of 455.51 g/mol. Its IUPAC name is N-[2-[furan-2-ylmethyl(oxolan-2-ylmethyl)amino]-2-oxoethyl]-3-(4-nitrophenyl)-N-propan-2-ylprop-2-enamide.

Molecular Properties

Compound NameN-[2-[furan-2-ylmethyl(oxolan-2-ylmethyl)amino]-2-oxoethyl]-3-(4-nitrophenyl)-N-propan-2-ylprop-2-enamide
PubChem CID3638963
Molecular FormulaC24H29N3O6
Molecular Weight455.51 g/mol
Exact Mass455.21
IUPAC NameN-[2-[furan-2-ylmethyl(oxolan-2-ylmethyl)amino]-2-oxoethyl]-3-(4-nitrophenyl)-N-propan-2-ylprop-2-enamide
SMILESCC(C)N(CC(=O)N(Cc1ccco1)CC1CCCO1)C(=O)C=Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H29N3O6/c1-18(2)26(23(28)12-9-19-7-10-20(11-8-19)27(30)31)17-24(29)25(15-21-5-3-13-32-21)16-22-6-4-14-33-22/h3,5,7-13,18,22H,4,6,14-17H2,1-2H3
InChIKeyHGJVVABQUMUZMT-UHFFFAOYSA-N
XLogP3.65
TPSA106.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.51
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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-[2-[furan-2-ylmethyl(oxolan-2-ylmethyl)amino]-2-oxoethyl]-3-phenyl-N-propan-2-ylprop-2-enamide
CID 3638962
(E)-N-[(2S)-butan-2-yl]-N-[2-[furan-2-ylmethyl-[[(2S)-oxolan-2-yl]methyl]amino]-2-oxoethyl]-3-phenylprop-2-enamide
CID 7418257
(E)-N-[2-[(4-fluorophenyl)methyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-3-(4-nitrophenyl)-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 6023663
N-[2-[furan-2-ylmethyl(oxolan-2-ylmethyl)amino]-2-oxoethyl]-N-(3-morpholin-4-ylpropyl)-3-(4-nitrophenyl)prop-2-enamide
CID 4040954
(E)-N-cyclopropyl-N-[2-[furan-2-ylmethyl-[[(2R)-oxolan-2-yl]methyl]amino]-2-oxoethyl]-3-phenylprop-2-enamide
CID 7430792
2-[(2,4-dinitrophenyl)sulfonyl-propan-2-ylamino]-N-(furan-2-ylmethyl)-N-(oxolan-2-ylmethyl)acetamide
CID 4202373
N-butyl-N-[2-[furan-2-ylmethyl-[[(2R)-oxolan-2-yl]methyl]amino]-2-oxoethyl]-4-nitrobenzamide
CID 93110023
N-[2-[furan-2-ylmethyl-[[(2R)-oxolan-2-yl]methyl]amino]-2-oxoethyl]-4-nitro-N-prop-2-enylbenzamide
CID 93110167
(E)-N-[2-[benzyl-[(5-methylfuran-2-yl)methyl]amino]-2-oxoethyl]-3-(4-nitrophenyl)-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide
CID 92519012
N-[2-[furan-2-ylmethyl-[[(2S)-oxolan-2-yl]methyl]amino]-2-oxoethyl]-N-propan-2-ylheptanamide
CID 7237047
N-(furan-2-ylmethyl)-3,5-dinitro-N-(oxolan-2-ylmethyl)benzamide
CID 42664603
N-(furan-2-ylmethyl)-2-[2-methylpropyl(methylsulfonyl)amino]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 93110315

Frequently Asked Questions

What is the IUPAC name of N-[2-[furan-2-ylmethyl(oxolan-2-ylmethyl)amino]-2-oxoethyl]-3-(4-nitrophenyl)-N-propan-2-ylprop-2-enamide?
The IUPAC name of N-[2-[furan-2-ylmethyl(oxolan-2-ylmethyl)amino]-2-oxoethyl]-3-(4-nitrophenyl)-N-propan-2-ylprop-2-enamide (CID 3638963) is N-[2-[furan-2-ylmethyl(oxolan-2-ylmethyl)amino]-2-oxoethyl]-3-(4-nitrophenyl)-N-propan-2-ylprop-2-enamide.
What is the SMILES notation for N-[2-[furan-2-ylmethyl(oxolan-2-ylmethyl)amino]-2-oxoethyl]-3-(4-nitrophenyl)-N-propan-2-ylprop-2-enamide?
The canonical SMILES for N-[2-[furan-2-ylmethyl(oxolan-2-ylmethyl)amino]-2-oxoethyl]-3-(4-nitrophenyl)-N-propan-2-ylprop-2-enamide is CC(C)N(CC(=O)N(Cc1ccco1)CC1CCCO1)C(=O)C=Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[2-[furan-2-ylmethyl(oxolan-2-ylmethyl)amino]-2-oxoethyl]-3-(4-nitrophenyl)-N-propan-2-ylprop-2-enamide?
The InChIKey is HGJVVABQUMUZMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O6/c1-18(2)26(23(28)12-9-19-7-10-20(11-8-19)27(30)31)17-24(29)25(15-21-5-3-13-32-21)16-22-6-4-14-33-22/h3,5,7-13,18,22H,4,6,14-17H2,1-2H3.
What are the key properties of N-[2-[furan-2-ylmethyl(oxolan-2-ylmethyl)amino]-2-oxoethyl]-3-(4-nitrophenyl)-N-propan-2-ylprop-2-enamide?
N-[2-[furan-2-ylmethyl(oxolan-2-ylmethyl)amino]-2-oxoethyl]-3-(4-nitrophenyl)-N-propan-2-ylprop-2-enamide has a molecular weight of 455.51 g/mol, XLogP of 3.65, 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(oxolan-2-ylmethyl)amino]-2-oxoethyl]-3-(4-nitrophenyl)-N-propan-2-ylprop-2-enamide is sourced from PubChem (CID 3638963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).