4-[[(2R)-2-(furan-2-ylmethyl)-3-hydroxypropyl]amino]-3-nitrobenzamide

C15H17N3O5 — CID 25469998

IUPAC4-[[(2R)-2-(furan-2-ylmethyl)-3-hydroxypropyl]amino]-3-nitrobenzamide
SMILESNC(=O)c1ccc(NC[C@H](CO)Cc2ccco2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H17N3O5/c16-15(20)11-3-4-13(14(7-11)18(21)22)17-8-10(9-19)6-12-2-1-5-23-12/h1-5,7,10,17,19H,6,8-9H2,(H2,16,20)/t10-/m1/s1
InChIKeyNOYGQHHUYRKERA-SNVBAGLBSA-N
MW319.32 g/mol
LogP1.55
Rot. Bonds8

About 4-[[(2R)-2-(furan-2-ylmethyl)-3-hydroxypropyl]amino]-3-nitrobenzamide

4-[[(2R)-2-(furan-2-ylmethyl)-3-hydroxypropyl]amino]-3-nitrobenzamide (PubChem CID 25469998) has the molecular formula C15H17N3O5 and a molecular weight of 319.32 g/mol. Its IUPAC name is 4-[[(2R)-2-(furan-2-ylmethyl)-3-hydroxypropyl]amino]-3-nitrobenzamide.

Molecular Properties

Compound Name4-[[(2R)-2-(furan-2-ylmethyl)-3-hydroxypropyl]amino]-3-nitrobenzamide
PubChem CID25469998
Molecular FormulaC15H17N3O5
Molecular Weight319.32 g/mol
Exact Mass319.12
IUPAC Name4-[[(2R)-2-(furan-2-ylmethyl)-3-hydroxypropyl]amino]-3-nitrobenzamide
SMILESNC(=O)c1ccc(NC[C@H](CO)Cc2ccco2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H17N3O5/c16-15(20)11-3-4-13(14(7-11)18(21)22)17-8-10(9-19)6-12-2-1-5-23-12/h1-5,7,10,17,19H,6,8-9H2,(H2,16,20)/t10-/m1/s1
InChIKeyNOYGQHHUYRKERA-SNVBAGLBSA-N
XLogP1.55
TPSA131.63 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.32
LogP ≤ 51.55
H-Bond Donors ≤ 53
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-[[2-(furan-2-ylmethyl)-3-hydroxypropyl]amino]-3-nitrophenyl]-phenylmethanone
CID 42943765
(2S)-2-(furan-2-ylmethyl)-3-(4-morpholin-4-ylsulfonyl-2-nitroanilino)propan-1-ol
CID 31659185
4-[(3-methyl-2-propan-2-ylbutyl)amino]-3-nitrobenzamide
CID 102914040
4-[(2-amino-2-oxoethyl)amino]-3-nitrobenzamide
CID 43386342
4-[[(2S,3S)-4-(4-carbamoyl-2-nitroanilino)-2,3-diethoxybutyl]amino]-3-nitrobenzamide
CID 138523794
2-(4-carbamoyl-2-nitroanilino)acetic acid
CID 43386338
[(1R)-2-(4-carbamoyl-2-nitroanilino)-1-phenylethyl]-dimethylazanium
CID 7774626
4-(2-aminoethylamino)-3-nitrobenzamide;hydrochloride
CID 155577579
4-[[2-(4-chlorophenyl)-2-hydroxyethyl]amino]-3-nitrobenzamide
CID 51076661
4-[(3-amino-2-hydroxy-3-oxopropyl)amino]-3-nitrobenzoic acid
CID 106177297
3-nitro-4-(2-pyrrolidin-1-ylpropylamino)benzamide
CID 112726814
3-[(3-hydroxy-2-methylpropyl)amino]-4-nitrobenzamide
CID 82995957

Frequently Asked Questions

What is the IUPAC name of 4-[[(2R)-2-(furan-2-ylmethyl)-3-hydroxypropyl]amino]-3-nitrobenzamide?
The IUPAC name of 4-[[(2R)-2-(furan-2-ylmethyl)-3-hydroxypropyl]amino]-3-nitrobenzamide (CID 25469998) is 4-[[(2R)-2-(furan-2-ylmethyl)-3-hydroxypropyl]amino]-3-nitrobenzamide.
What is the SMILES notation for 4-[[(2R)-2-(furan-2-ylmethyl)-3-hydroxypropyl]amino]-3-nitrobenzamide?
The canonical SMILES for 4-[[(2R)-2-(furan-2-ylmethyl)-3-hydroxypropyl]amino]-3-nitrobenzamide is NC(=O)c1ccc(NC[C@H](CO)Cc2ccco2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[[(2R)-2-(furan-2-ylmethyl)-3-hydroxypropyl]amino]-3-nitrobenzamide?
The InChIKey is NOYGQHHUYRKERA-SNVBAGLBSA-N. The full InChI is InChI=1S/C15H17N3O5/c16-15(20)11-3-4-13(14(7-11)18(21)22)17-8-10(9-19)6-12-2-1-5-23-12/h1-5,7,10,17,19H,6,8-9H2,(H2,16,20)/t10-/m1/s1.
What are the key properties of 4-[[(2R)-2-(furan-2-ylmethyl)-3-hydroxypropyl]amino]-3-nitrobenzamide?
4-[[(2R)-2-(furan-2-ylmethyl)-3-hydroxypropyl]amino]-3-nitrobenzamide has a molecular weight of 319.32 g/mol, XLogP of 1.55, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R)-2-(furan-2-ylmethyl)-3-hydroxypropyl]amino]-3-nitrobenzamide is sourced from PubChem (CID 25469998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).