[5-[methyl(oxan-2-ylmethyl)amino]-2-nitrophenyl]-pyrrolidin-1-ylmethanone

C18H25N3O4 — CID 133271715

IUPAC[5-[methyl(oxan-2-ylmethyl)amino]-2-nitrophenyl]-pyrrolidin-1-ylmethanone
SMILESCN(CC1CCCCO1)c1ccc([N+](=O)[O-])c(C(=O)N2CCCC2)c1
InChIInChI=1S/C18H25N3O4/c1-19(13-15-6-2-5-11-25-15)14-7-8-17(21(23)24)16(12-14)18(22)20-9-3-4-10-20/h7-8,12,15H,2-6,9-11,13H2,1H3
InChIKeyZKEZWMHFQVJCRU-UHFFFAOYSA-N
MW347.42 g/mol
LogP2.84
Rot. Bonds5

About [5-[methyl(oxan-2-ylmethyl)amino]-2-nitrophenyl]-pyrrolidin-1-ylmethanone

[5-[methyl(oxan-2-ylmethyl)amino]-2-nitrophenyl]-pyrrolidin-1-ylmethanone (PubChem CID 133271715) has the molecular formula C18H25N3O4 and a molecular weight of 347.42 g/mol. Its IUPAC name is [5-[methyl(oxan-2-ylmethyl)amino]-2-nitrophenyl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[5-[methyl(oxan-2-ylmethyl)amino]-2-nitrophenyl]-pyrrolidin-1-ylmethanone
PubChem CID133271715
Molecular FormulaC18H25N3O4
Molecular Weight347.42 g/mol
Exact Mass347.18
IUPAC Name[5-[methyl(oxan-2-ylmethyl)amino]-2-nitrophenyl]-pyrrolidin-1-ylmethanone
SMILESCN(CC1CCCCO1)c1ccc([N+](=O)[O-])c(C(=O)N2CCCC2)c1
InChIInChI=1S/C18H25N3O4/c1-19(13-15-6-2-5-11-25-15)14-7-8-17(21(23)24)16(12-14)18(22)20-9-3-4-10-20/h7-8,12,15H,2-6,9-11,13H2,1H3
InChIKeyZKEZWMHFQVJCRU-UHFFFAOYSA-N
XLogP2.84
TPSA75.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 52.84
H-Bond Donors ≤ 50
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

[5-[methyl-[(2-morpholin-4-ylphenyl)methyl]amino]-2-nitrophenyl]-pyrrolidin-1-ylmethanone
CID 55883107
N-(2,6-dimethylphenyl)-2-[N-methyl-4-nitro-3-(pyrrolidine-1-carbonyl)anilino]acetamide
CID 133334354
[5-[(2,4-difluorophenyl)methyl-methylamino]-2-nitrophenyl]-pyrrolidin-1-ylmethanone
CID 51120965
[5-[2-(4-methoxyphenoxy)ethyl-methylamino]-2-nitrophenyl]-pyrrolidin-1-ylmethanone
CID 87023524
1-[2-amino-4-[methyl(oxan-2-ylmethyl)amino]phenyl]ethanone
CID 104528515
5-[(1-hydroxycyclopentyl)methyl-methylamino]-2-nitrobenzoic acid
CID 114949869
(5-methyl-2-nitrophenyl)-pyrrolidin-1-ylmethanone
CID 65463039
[2-[methyl(oxolan-2-ylmethyl)amino]-3-pyridinyl]-piperidin-1-ylmethanone
CID 131942429
N-methyl-2,6-dinitro-N-(oxan-2-ylmethyl)-4-(trifluoromethyl)aniline
CID 133271735
[5-(cyclopentylamino)-2-nitrophenyl]-pyrrolidin-1-ylmethanone
CID 51087984
azepan-1-yl-(5-hydroxy-2-nitrophenyl)methanone
CID 102740374
(5-chloro-2-nitrophenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone
CID 62974499

Frequently Asked Questions

What is the IUPAC name of [5-[methyl(oxan-2-ylmethyl)amino]-2-nitrophenyl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [5-[methyl(oxan-2-ylmethyl)amino]-2-nitrophenyl]-pyrrolidin-1-ylmethanone (CID 133271715) is [5-[methyl(oxan-2-ylmethyl)amino]-2-nitrophenyl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [5-[methyl(oxan-2-ylmethyl)amino]-2-nitrophenyl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [5-[methyl(oxan-2-ylmethyl)amino]-2-nitrophenyl]-pyrrolidin-1-ylmethanone is CN(CC1CCCCO1)c1ccc([N+](=O)[O-])c(C(=O)N2CCCC2)c1.
What is the InChIKey of [5-[methyl(oxan-2-ylmethyl)amino]-2-nitrophenyl]-pyrrolidin-1-ylmethanone?
The InChIKey is ZKEZWMHFQVJCRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O4/c1-19(13-15-6-2-5-11-25-15)14-7-8-17(21(23)24)16(12-14)18(22)20-9-3-4-10-20/h7-8,12,15H,2-6,9-11,13H2,1H3.
What are the key properties of [5-[methyl(oxan-2-ylmethyl)amino]-2-nitrophenyl]-pyrrolidin-1-ylmethanone?
[5-[methyl(oxan-2-ylmethyl)amino]-2-nitrophenyl]-pyrrolidin-1-ylmethanone has a molecular weight of 347.42 g/mol, XLogP of 2.84, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[methyl(oxan-2-ylmethyl)amino]-2-nitrophenyl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 133271715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).