3-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-N-[2-(2-nitroanilino)ethyl]propanamide

C18H20N4O5 — CID 55615747

IUPAC3-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-N-[2-(2-nitroanilino)ethyl]propanamide
SMILESO=C(/C=C/c1ccco1)NCCC(=O)NCCNc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H20N4O5/c23-17(8-7-14-4-3-13-27-14)20-10-9-18(24)21-12-11-19-15-5-1-2-6-16(15)22(25)26/h1-8,13,19H,9-12H2,(H,20,23)(H,21,24)/b8-7+
InChIKeyGSALPXLVYINFRG-BQYQJAHWSA-N
MW372.38 g/mol
LogP1.94
Rot. Bonds10

About 3-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-N-[2-(2-nitroanilino)ethyl]propanamide

3-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-N-[2-(2-nitroanilino)ethyl]propanamide (PubChem CID 55615747) has the molecular formula C18H20N4O5 and a molecular weight of 372.38 g/mol. Its IUPAC name is 3-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-N-[2-(2-nitroanilino)ethyl]propanamide.

Molecular Properties

Compound Name3-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-N-[2-(2-nitroanilino)ethyl]propanamide
PubChem CID55615747
Molecular FormulaC18H20N4O5
Molecular Weight372.38 g/mol
Exact Mass372.14
IUPAC Name3-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-N-[2-(2-nitroanilino)ethyl]propanamide
SMILESO=C(/C=C/c1ccco1)NCCC(=O)NCCNc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H20N4O5/c23-17(8-7-14-4-3-13-27-14)20-10-9-18(24)21-12-11-19-15-5-1-2-6-16(15)22(25)26/h1-8,13,19H,9-12H2,(H,20,23)(H,21,24)/b8-7+
InChIKeyGSALPXLVYINFRG-BQYQJAHWSA-N
XLogP1.94
TPSA126.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.38
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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

3-amino-N-[2-(2-nitroanilino)ethyl]propanamide;hydrochloride
CID 119272735
N-[2-(2-nitroanilino)ethyl]-3-phenylpropanamide
CID 9278055
(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(2-nitroanilino)ethyl]prop-2-enamide
CID 9278702
3-(furan-2-yl)-N-(2-methyl-3-nitrophenyl)prop-2-enamide
CID 695792
4-(4-nitroanilino)-N-[2-(2-nitroanilino)ethyl]butanamide
CID 31738306
N-[2-[[(E)-3-(2-nitrophenyl)prop-2-enoyl]amino]ethyl]furan-2-carboxamide
CID 38273653
N-[[2-[(dimethylamino)methyl]phenyl]methyl]-3-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]propanamide
CID 55628715
(E)-3-(furan-2-yl)-N-(2-phenylethyl)prop-2-enamide
CID 790283
N-[2-(3-bromophenoxy)ethyl]-3-[3-(furan-2-yl)prop-2-enoylamino]propanamide
CID 55919724
(E)-3-(furan-2-yl)-N-(3-hydroxypropyl)prop-2-enamide
CID 43389898
(E)-N-[2-(tert-butylamino)-2-oxoethyl]-3-(furan-2-yl)prop-2-enamide
CID 40658895
5-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]pentanoic acid
CID 62033778

Frequently Asked Questions

What is the IUPAC name of 3-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-N-[2-(2-nitroanilino)ethyl]propanamide?
The IUPAC name of 3-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-N-[2-(2-nitroanilino)ethyl]propanamide (CID 55615747) is 3-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-N-[2-(2-nitroanilino)ethyl]propanamide.
What is the SMILES notation for 3-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-N-[2-(2-nitroanilino)ethyl]propanamide?
The canonical SMILES for 3-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-N-[2-(2-nitroanilino)ethyl]propanamide is O=C(/C=C/c1ccco1)NCCC(=O)NCCNc1ccccc1[N+](=O)[O-].
What is the InChIKey of 3-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-N-[2-(2-nitroanilino)ethyl]propanamide?
The InChIKey is GSALPXLVYINFRG-BQYQJAHWSA-N. The full InChI is InChI=1S/C18H20N4O5/c23-17(8-7-14-4-3-13-27-14)20-10-9-18(24)21-12-11-19-15-5-1-2-6-16(15)22(25)26/h1-8,13,19H,9-12H2,(H,20,23)(H,21,24)/b8-7+.
What are the key properties of 3-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-N-[2-(2-nitroanilino)ethyl]propanamide?
3-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-N-[2-(2-nitroanilino)ethyl]propanamide has a molecular weight of 372.38 g/mol, XLogP of 1.94, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-N-[2-(2-nitroanilino)ethyl]propanamide is sourced from PubChem (CID 55615747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).