N-(2-methyl-5-nitrophenyl)-2-[(2S)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetamide

C23H26N4O5 — CID 25356026

IUPACN-(2-methyl-5-nitrophenyl)-2-[(2S)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetamide
SMILESCc1ccc([N+](=O)[O-])cc1NC(=O)CN1C[C@@H](C(=O)N2CCCCC2)Oc2ccccc21
InChIInChI=1S/C23H26N4O5/c1-16-9-10-17(27(30)31)13-18(16)24-22(28)15-26-14-21(23(29)25-11-5-2-6-12-25)32-20-8-4-3-7-19(20)26/h3-4,7-10,13,21H,2,5-6,11-12,14-15H2,1H3,(H,24,28)/t21-/m0/s1
InChIKeySQOGZPAUYIFRGW-NRFANRHFSA-N
MW438.48 g/mol
LogP3.12
Rot. Bonds5

About N-(2-methyl-5-nitrophenyl)-2-[(2S)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetamide

N-(2-methyl-5-nitrophenyl)-2-[(2S)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetamide (PubChem CID 25356026) has the molecular formula C23H26N4O5 and a molecular weight of 438.48 g/mol. Its IUPAC name is N-(2-methyl-5-nitrophenyl)-2-[(2S)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetamide.

Molecular Properties

Compound NameN-(2-methyl-5-nitrophenyl)-2-[(2S)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetamide
PubChem CID25356026
Molecular FormulaC23H26N4O5
Molecular Weight438.48 g/mol
Exact Mass438.19
IUPAC NameN-(2-methyl-5-nitrophenyl)-2-[(2S)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetamide
SMILESCc1ccc([N+](=O)[O-])cc1NC(=O)CN1C[C@@H](C(=O)N2CCCCC2)Oc2ccccc21
InChIInChI=1S/C23H26N4O5/c1-16-9-10-17(27(30)31)13-18(16)24-22(28)15-26-14-21(23(29)25-11-5-2-6-12-25)32-20-8-4-3-7-19(20)26/h3-4,7-10,13,21H,2,5-6,11-12,14-15H2,1H3,(H,24,28)/t21-/m0/s1
InChIKeySQOGZPAUYIFRGW-NRFANRHFSA-N
XLogP3.12
TPSA105.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.48
LogP ≤ 53.12
H-Bond Donors ≤ 51
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

N-(2-methyl-5-nitrophenyl)-2-[(2S)-2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetamide
CID 25343184
N-(5-chloro-2-methylphenyl)-2-[(2R)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetamide
CID 26668548
N-(2-chloro-4,6-dimethylphenyl)-2-[(2R)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetamide
CID 25392602
N-naphthalen-1-yl-2-[(2R)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetamide
CID 41189289
N-(2,6-diethylphenyl)-2-[(2S)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetamide
CID 26668563
N-(2,3-dichlorophenyl)-2-[(2S)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetamide
CID 25360457
N-(2,5-dimethoxyphenyl)-2-[(2R)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetamide
CID 25359216
N-[3-(methylamino)phenyl]-2-[2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetamide
CID 144994929
N-[3-(hydroxyamino)phenyl]-2-[2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetamide
CID 144994892
2-[2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-N-(4-pyrrolidin-1-ylphenyl)acetamide
CID 46615381
2-[(2R)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 25360324
methyl 4,5-dimethyl-2-[[2-[2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetyl]amino]thiophene-3-carboxylate
CID 46615540

Frequently Asked Questions

What is the IUPAC name of N-(2-methyl-5-nitrophenyl)-2-[(2S)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetamide?
The IUPAC name of N-(2-methyl-5-nitrophenyl)-2-[(2S)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetamide (CID 25356026) is N-(2-methyl-5-nitrophenyl)-2-[(2S)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetamide.
What is the SMILES notation for N-(2-methyl-5-nitrophenyl)-2-[(2S)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetamide?
The canonical SMILES for N-(2-methyl-5-nitrophenyl)-2-[(2S)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetamide is Cc1ccc([N+](=O)[O-])cc1NC(=O)CN1C[C@@H](C(=O)N2CCCCC2)Oc2ccccc21.
What is the InChIKey of N-(2-methyl-5-nitrophenyl)-2-[(2S)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetamide?
The InChIKey is SQOGZPAUYIFRGW-NRFANRHFSA-N. The full InChI is InChI=1S/C23H26N4O5/c1-16-9-10-17(27(30)31)13-18(16)24-22(28)15-26-14-21(23(29)25-11-5-2-6-12-25)32-20-8-4-3-7-19(20)26/h3-4,7-10,13,21H,2,5-6,11-12,14-15H2,1H3,(H,24,28)/t21-/m0/s1.
What are the key properties of N-(2-methyl-5-nitrophenyl)-2-[(2S)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetamide?
N-(2-methyl-5-nitrophenyl)-2-[(2S)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetamide has a molecular weight of 438.48 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methyl-5-nitrophenyl)-2-[(2S)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetamide is sourced from PubChem (CID 25356026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).