N-[2-[[6-[(3-bromophenyl)methylamino]-3-nitro-2-pyridinyl]amino]ethyl]acetamide

C16H18BrN5O3 — CID 66838435

IUPACN-[2-[[6-[(3-bromophenyl)methylamino]-3-nitro-2-pyridinyl]amino]ethyl]acetamide
SMILESCC(=O)NCCNc1nc(NCc2cccc(Br)c2)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H18BrN5O3/c1-11(23)18-7-8-19-16-14(22(24)25)5-6-15(21-16)20-10-12-3-2-4-13(17)9-12/h2-6,9H,7-8,10H2,1H3,(H,18,23)(H2,19,20,21)
InChIKeyTVBVBKDXFYNVLI-UHFFFAOYSA-N
MW408.26 g/mol
LogP2.91
Rot. Bonds8

About N-[2-[[6-[(3-bromophenyl)methylamino]-3-nitro-2-pyridinyl]amino]ethyl]acetamide

N-[2-[[6-[(3-bromophenyl)methylamino]-3-nitro-2-pyridinyl]amino]ethyl]acetamide (PubChem CID 66838435) has the molecular formula C16H18BrN5O3 and a molecular weight of 408.26 g/mol. Its IUPAC name is N-[2-[[6-[(3-bromophenyl)methylamino]-3-nitro-2-pyridinyl]amino]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[[6-[(3-bromophenyl)methylamino]-3-nitro-2-pyridinyl]amino]ethyl]acetamide
PubChem CID66838435
Molecular FormulaC16H18BrN5O3
Molecular Weight408.26 g/mol
Exact Mass407.06
IUPAC NameN-[2-[[6-[(3-bromophenyl)methylamino]-3-nitro-2-pyridinyl]amino]ethyl]acetamide
SMILESCC(=O)NCCNc1nc(NCc2cccc(Br)c2)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H18BrN5O3/c1-11(23)18-7-8-19-16-14(22(24)25)5-6-15(21-16)20-10-12-3-2-4-13(17)9-12/h2-6,9H,7-8,10H2,1H3,(H,18,23)(H2,19,20,21)
InChIKeyTVBVBKDXFYNVLI-UHFFFAOYSA-N
XLogP2.91
TPSA109.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.26
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-[[6-[(4-fluorophenyl)methylamino]-3-nitro-2-pyridinyl]amino]ethyl]acetamide
CID 66934455
N-[2-[(5-nitro-6-phenyl-2-pyridinyl)amino]ethyl]acetamide
CID 133407553
N-[2-[(6-methoxy-3-nitro-2-pyridinyl)amino]ethyl]acetamide
CID 22141713
6-N-ethyl-2-N-[(3-fluorophenyl)methyl]-3-nitropyridine-2,6-diamine
CID 80771439
3-[[6-[(3,4-dichlorophenyl)methylamino]-3-nitro-2-pyridinyl]amino]propanamide
CID 66934224
4-[[6-[(3,4-dichlorophenyl)methylamino]-3-nitro-2-pyridinyl]amino]butanoic acid
CID 66934353
N-[(3-chlorophenyl)methyl]-6-hydrazinyl-3-nitropyridin-2-amine
CID 80919615
6-[(3-bromophenyl)methoxy]-N-ethyl-5-nitropyridin-2-amine
CID 82808221
3-[(3-bromophenyl)methylamino]-4-nitrobenzamide
CID 82991880
N-methyl-3-[[(5-nitro-6-phenyl-2-pyridinyl)amino]methyl]benzamide
CID 133409032
N-[(3-bromophenyl)methyl]-5-fluoro-2-nitroaniline
CID 58707323
N-[(3-bromophenyl)methyl]-3-fluoro-4-nitrobenzamide
CID 62681826

Frequently Asked Questions

What is the IUPAC name of N-[2-[[6-[(3-bromophenyl)methylamino]-3-nitro-2-pyridinyl]amino]ethyl]acetamide?
The IUPAC name of N-[2-[[6-[(3-bromophenyl)methylamino]-3-nitro-2-pyridinyl]amino]ethyl]acetamide (CID 66838435) is N-[2-[[6-[(3-bromophenyl)methylamino]-3-nitro-2-pyridinyl]amino]ethyl]acetamide.
What is the SMILES notation for N-[2-[[6-[(3-bromophenyl)methylamino]-3-nitro-2-pyridinyl]amino]ethyl]acetamide?
The canonical SMILES for N-[2-[[6-[(3-bromophenyl)methylamino]-3-nitro-2-pyridinyl]amino]ethyl]acetamide is CC(=O)NCCNc1nc(NCc2cccc(Br)c2)ccc1[N+](=O)[O-].
What is the InChIKey of N-[2-[[6-[(3-bromophenyl)methylamino]-3-nitro-2-pyridinyl]amino]ethyl]acetamide?
The InChIKey is TVBVBKDXFYNVLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrN5O3/c1-11(23)18-7-8-19-16-14(22(24)25)5-6-15(21-16)20-10-12-3-2-4-13(17)9-12/h2-6,9H,7-8,10H2,1H3,(H,18,23)(H2,19,20,21).
What are the key properties of N-[2-[[6-[(3-bromophenyl)methylamino]-3-nitro-2-pyridinyl]amino]ethyl]acetamide?
N-[2-[[6-[(3-bromophenyl)methylamino]-3-nitro-2-pyridinyl]amino]ethyl]acetamide has a molecular weight of 408.26 g/mol, XLogP of 2.91, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[6-[(3-bromophenyl)methylamino]-3-nitro-2-pyridinyl]amino]ethyl]acetamide is sourced from PubChem (CID 66838435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).