[4-[[2-(furan-2-ylmethyl)-3-hydroxypropyl]amino]-3-nitrophenyl]-phenylmethanone

C21H20N2O5 — CID 42943765

IUPAC[4-[[2-(furan-2-ylmethyl)-3-hydroxypropyl]amino]-3-nitrophenyl]-phenylmethanone
SMILESO=C(c1ccccc1)c1ccc(NCC(CO)Cc2ccco2)c([N+](=O)[O-])c1
InChIInChI=1S/C21H20N2O5/c24-14-15(11-18-7-4-10-28-18)13-22-19-9-8-17(12-20(19)23(26)27)21(25)16-5-2-1-3-6-16/h1-10,12,15,22,24H,11,13-14H2
InChIKeyGRGXRTHJTLDEBR-UHFFFAOYSA-N
MW380.40 g/mol
LogP3.68
Rot. Bonds9

About [4-[[2-(furan-2-ylmethyl)-3-hydroxypropyl]amino]-3-nitrophenyl]-phenylmethanone

[4-[[2-(furan-2-ylmethyl)-3-hydroxypropyl]amino]-3-nitrophenyl]-phenylmethanone (PubChem CID 42943765) has the molecular formula C21H20N2O5 and a molecular weight of 380.40 g/mol. Its IUPAC name is [4-[[2-(furan-2-ylmethyl)-3-hydroxypropyl]amino]-3-nitrophenyl]-phenylmethanone.

Molecular Properties

Compound Name[4-[[2-(furan-2-ylmethyl)-3-hydroxypropyl]amino]-3-nitrophenyl]-phenylmethanone
PubChem CID42943765
Molecular FormulaC21H20N2O5
Molecular Weight380.40 g/mol
Exact Mass380.14
IUPAC Name[4-[[2-(furan-2-ylmethyl)-3-hydroxypropyl]amino]-3-nitrophenyl]-phenylmethanone
SMILESO=C(c1ccccc1)c1ccc(NCC(CO)Cc2ccco2)c([N+](=O)[O-])c1
InChIInChI=1S/C21H20N2O5/c24-14-15(11-18-7-4-10-28-18)13-22-19-9-8-17(12-20(19)23(26)27)21(25)16-5-2-1-3-6-16/h1-10,12,15,22,24H,11,13-14H2
InChIKeyGRGXRTHJTLDEBR-UHFFFAOYSA-N
XLogP3.68
TPSA105.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 53.68
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

4-[[(2R)-2-(furan-2-ylmethyl)-3-hydroxypropyl]amino]-3-nitrobenzamide
CID 25469998
(2S)-2-(furan-2-ylmethyl)-3-(4-morpholin-4-ylsulfonyl-2-nitroanilino)propan-1-ol
CID 31659185
[4-[[(1R)-1-(furan-2-yl)ethyl]amino]-3-nitrophenyl]-phenylmethanone
CID 9026379
[4-[(4-hydroxyphenyl)methylamino]-3-nitrophenyl]-phenylmethanone
CID 47020734
bis[4-(2-hydroxyethylamino)-3-nitrophenyl]methanone
CID 151369958
2-(4-benzoyl-2-nitroanilino)-N-(2,6-dimethylphenyl)acetamide
CID 9184491
4-anilino-N-(furan-2-ylmethyl)-3-nitrobenzamide
CID 27649998
1-[2-(furan-2-ylmethyl)-3-hydroxypropyl]-3-(4-nitrophenyl)urea
CID 42944308
[4-(1,3-benzodioxol-5-ylmethylamino)-3-nitrophenyl]-phenylmethanone
CID 4780108
4-[(3-amino-2-hydroxy-3-oxopropyl)amino]-3-nitrobenzoic acid
CID 106177297
1-[2-[(4-benzoyl-2-nitroanilino)methyl]phenyl]-N-propan-2-ylmethanesulfonamide
CID 24561615
3-[2-(furan-2-yl)ethylamino]-4-nitrobenzoic acid
CID 82784596

Frequently Asked Questions

What is the IUPAC name of [4-[[2-(furan-2-ylmethyl)-3-hydroxypropyl]amino]-3-nitrophenyl]-phenylmethanone?
The IUPAC name of [4-[[2-(furan-2-ylmethyl)-3-hydroxypropyl]amino]-3-nitrophenyl]-phenylmethanone (CID 42943765) is [4-[[2-(furan-2-ylmethyl)-3-hydroxypropyl]amino]-3-nitrophenyl]-phenylmethanone.
What is the SMILES notation for [4-[[2-(furan-2-ylmethyl)-3-hydroxypropyl]amino]-3-nitrophenyl]-phenylmethanone?
The canonical SMILES for [4-[[2-(furan-2-ylmethyl)-3-hydroxypropyl]amino]-3-nitrophenyl]-phenylmethanone is O=C(c1ccccc1)c1ccc(NCC(CO)Cc2ccco2)c([N+](=O)[O-])c1.
What is the InChIKey of [4-[[2-(furan-2-ylmethyl)-3-hydroxypropyl]amino]-3-nitrophenyl]-phenylmethanone?
The InChIKey is GRGXRTHJTLDEBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O5/c24-14-15(11-18-7-4-10-28-18)13-22-19-9-8-17(12-20(19)23(26)27)21(25)16-5-2-1-3-6-16/h1-10,12,15,22,24H,11,13-14H2.
What are the key properties of [4-[[2-(furan-2-ylmethyl)-3-hydroxypropyl]amino]-3-nitrophenyl]-phenylmethanone?
[4-[[2-(furan-2-ylmethyl)-3-hydroxypropyl]amino]-3-nitrophenyl]-phenylmethanone has a molecular weight of 380.40 g/mol, XLogP of 3.68, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-(furan-2-ylmethyl)-3-hydroxypropyl]amino]-3-nitrophenyl]-phenylmethanone is sourced from PubChem (CID 42943765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).