N-[1-[methyl-[(3-nitrophenyl)methyl]amino]-1-oxopropan-2-yl]furan-2-carboxamide

C16H17N3O5 — CID 47027180

IUPACN-[1-[methyl-[(3-nitrophenyl)methyl]amino]-1-oxopropan-2-yl]furan-2-carboxamide
SMILESCC(NC(=O)c1ccco1)C(=O)N(C)Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H17N3O5/c1-11(17-15(20)14-7-4-8-24-14)16(21)18(2)10-12-5-3-6-13(9-12)19(22)23/h3-9,11H,10H2,1-2H3,(H,17,20)
InChIKeyKOQRWYGZWWWQLM-UHFFFAOYSA-N
MW331.33 g/mol
LogP1.96
Rot. Bonds6

About N-[1-[methyl-[(3-nitrophenyl)methyl]amino]-1-oxopropan-2-yl]furan-2-carboxamide

N-[1-[methyl-[(3-nitrophenyl)methyl]amino]-1-oxopropan-2-yl]furan-2-carboxamide (PubChem CID 47027180) has the molecular formula C16H17N3O5 and a molecular weight of 331.33 g/mol. Its IUPAC name is N-[1-[methyl-[(3-nitrophenyl)methyl]amino]-1-oxopropan-2-yl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[1-[methyl-[(3-nitrophenyl)methyl]amino]-1-oxopropan-2-yl]furan-2-carboxamide
PubChem CID47027180
Molecular FormulaC16H17N3O5
Molecular Weight331.33 g/mol
Exact Mass331.12
IUPAC NameN-[1-[methyl-[(3-nitrophenyl)methyl]amino]-1-oxopropan-2-yl]furan-2-carboxamide
SMILESCC(NC(=O)c1ccco1)C(=O)N(C)Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H17N3O5/c1-11(17-15(20)14-7-4-8-24-14)16(21)18(2)10-12-5-3-6-13(9-12)19(22)23/h3-9,11H,10H2,1-2H3,(H,17,20)
InChIKeyKOQRWYGZWWWQLM-UHFFFAOYSA-N
XLogP1.96
TPSA105.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.33
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

N-[(2S)-1-[(3-chlorophenyl)methyl-methylamino]-1-oxopropan-2-yl]furan-2-carboxamide
CID 24545173
N-[1-[benzyl(methyl)amino]-1-oxopropan-2-yl]furan-2-carboxamide
CID 51147843
2-chloro-N-methyl-N-[(3-nitrophenyl)methyl]propanamide
CID 54875128
2-methoxy-N-methyl-N-[(3-nitrophenyl)methyl]propanamide
CID 112685838
2-amino-N-methyl-N-[(3-nitrophenyl)methyl]propanamide
CID 54871470
N-[1-[(4-methoxyphenyl)methyl-methylamino]-1-oxopropan-2-yl]-3-nitrobenzamide
CID 51155108
N-[1-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-1-oxopropan-2-yl]-3-nitrobenzamide
CID 51185313
N-[1-[2-hydroxyethyl(methyl)amino]-1-oxopropan-2-yl]furan-2-carboxamide
CID 60652573
N-[(2S)-1-[(4-ethoxyphenyl)methyl-methylamino]-1-oxopropan-2-yl]furan-2-carboxamide
CID 7831628
N-[1-[ethyl-[(3-nitrophenyl)methyl]amino]-1-oxopropan-2-yl]furan-3-carboxamide
CID 51087049
2-amino-N,3-dimethyl-N-[(3-nitrophenyl)methyl]pentanamide
CID 60944611
2-bromo-N-methyl-N-[(3-nitrophenyl)methyl]acetamide
CID 63681423

Frequently Asked Questions

What is the IUPAC name of N-[1-[methyl-[(3-nitrophenyl)methyl]amino]-1-oxopropan-2-yl]furan-2-carboxamide?
The IUPAC name of N-[1-[methyl-[(3-nitrophenyl)methyl]amino]-1-oxopropan-2-yl]furan-2-carboxamide (CID 47027180) is N-[1-[methyl-[(3-nitrophenyl)methyl]amino]-1-oxopropan-2-yl]furan-2-carboxamide.
What is the SMILES notation for N-[1-[methyl-[(3-nitrophenyl)methyl]amino]-1-oxopropan-2-yl]furan-2-carboxamide?
The canonical SMILES for N-[1-[methyl-[(3-nitrophenyl)methyl]amino]-1-oxopropan-2-yl]furan-2-carboxamide is CC(NC(=O)c1ccco1)C(=O)N(C)Cc1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[1-[methyl-[(3-nitrophenyl)methyl]amino]-1-oxopropan-2-yl]furan-2-carboxamide?
The InChIKey is KOQRWYGZWWWQLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O5/c1-11(17-15(20)14-7-4-8-24-14)16(21)18(2)10-12-5-3-6-13(9-12)19(22)23/h3-9,11H,10H2,1-2H3,(H,17,20).
What are the key properties of N-[1-[methyl-[(3-nitrophenyl)methyl]amino]-1-oxopropan-2-yl]furan-2-carboxamide?
N-[1-[methyl-[(3-nitrophenyl)methyl]amino]-1-oxopropan-2-yl]furan-2-carboxamide has a molecular weight of 331.33 g/mol, XLogP of 1.96, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[methyl-[(3-nitrophenyl)methyl]amino]-1-oxopropan-2-yl]furan-2-carboxamide is sourced from PubChem (CID 47027180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).