[4-[methyl-[(5-methyl-1,2-oxazol-3-yl)methyl]amino]-3-nitrophenyl]-phenylmethanone

C19H17N3O4 — CID 47026025

IUPAC[4-[methyl-[(5-methyl-1,2-oxazol-3-yl)methyl]amino]-3-nitrophenyl]-phenylmethanone
SMILESCc1cc(CN(C)c2ccc(C(=O)c3ccccc3)cc2[N+](=O)[O-])no1
InChIInChI=1S/C19H17N3O4/c1-13-10-16(20-26-13)12-21(2)17-9-8-15(11-18(17)22(24)25)19(23)14-6-4-3-5-7-14/h3-11H,12H2,1-2H3
InChIKeyLMASHNQDPKBTHI-UHFFFAOYSA-N
MW351.36 g/mol
LogP3.76
Rot. Bonds6

About [4-[methyl-[(5-methyl-1,2-oxazol-3-yl)methyl]amino]-3-nitrophenyl]-phenylmethanone

[4-[methyl-[(5-methyl-1,2-oxazol-3-yl)methyl]amino]-3-nitrophenyl]-phenylmethanone (PubChem CID 47026025) has the molecular formula C19H17N3O4 and a molecular weight of 351.36 g/mol. Its IUPAC name is [4-[methyl-[(5-methyl-1,2-oxazol-3-yl)methyl]amino]-3-nitrophenyl]-phenylmethanone.

Molecular Properties

Compound Name[4-[methyl-[(5-methyl-1,2-oxazol-3-yl)methyl]amino]-3-nitrophenyl]-phenylmethanone
PubChem CID47026025
Molecular FormulaC19H17N3O4
Molecular Weight351.36 g/mol
Exact Mass351.12
IUPAC Name[4-[methyl-[(5-methyl-1,2-oxazol-3-yl)methyl]amino]-3-nitrophenyl]-phenylmethanone
SMILESCc1cc(CN(C)c2ccc(C(=O)c3ccccc3)cc2[N+](=O)[O-])no1
InChIInChI=1S/C19H17N3O4/c1-13-10-16(20-26-13)12-21(2)17-9-8-15(11-18(17)22(24)25)19(23)14-6-4-3-5-7-14/h3-11H,12H2,1-2H3
InChIKeyLMASHNQDPKBTHI-UHFFFAOYSA-N
XLogP3.76
TPSA89.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.36
LogP ≤ 53.76
H-Bond Donors ≤ 50
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-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]-3-nitrophenyl]-phenylmethanone
CID 133288144
1-[4-[methyl(pyridin-2-ylmethyl)amino]-3-nitrophenyl]ethanone
CID 43565070
N-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-nitro-6-phenylpyridin-2-amine
CID 133409123
2-[(4-benzoyl-N-methyl-2-nitroanilino)methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 137266261
4-[benzyl(methyl)amino]-3-nitrobenzamide
CID 4883612
2-(4-benzoyl-N-methyl-2-nitroanilino)-N-(2,6-dichlorophenyl)acetamide
CID 26454015
1-[4-[methyl-[(2-methylphenyl)methyl]amino]-3-nitrophenyl]ethanone
CID 9113751
[4-[(5-methyl-1,2-oxazol-3-yl)methoxy]phenyl]-phenylmethanone
CID 9137989
N-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-4-oxo-4-phenylbutanamide
CID 86979897
2-[4-(dimethylamino)-3-nitrobenzoyl]benzoic acid
CID 3391041
4-[methyl(pyridin-4-ylmethyl)amino]-3-nitrobenzoic acid
CID 43420429
(4-methyl-3,5-dinitrophenyl)-phenylmethanone
CID 15084102

Frequently Asked Questions

What is the IUPAC name of [4-[methyl-[(5-methyl-1,2-oxazol-3-yl)methyl]amino]-3-nitrophenyl]-phenylmethanone?
The IUPAC name of [4-[methyl-[(5-methyl-1,2-oxazol-3-yl)methyl]amino]-3-nitrophenyl]-phenylmethanone (CID 47026025) is [4-[methyl-[(5-methyl-1,2-oxazol-3-yl)methyl]amino]-3-nitrophenyl]-phenylmethanone.
What is the SMILES notation for [4-[methyl-[(5-methyl-1,2-oxazol-3-yl)methyl]amino]-3-nitrophenyl]-phenylmethanone?
The canonical SMILES for [4-[methyl-[(5-methyl-1,2-oxazol-3-yl)methyl]amino]-3-nitrophenyl]-phenylmethanone is Cc1cc(CN(C)c2ccc(C(=O)c3ccccc3)cc2[N+](=O)[O-])no1.
What is the InChIKey of [4-[methyl-[(5-methyl-1,2-oxazol-3-yl)methyl]amino]-3-nitrophenyl]-phenylmethanone?
The InChIKey is LMASHNQDPKBTHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O4/c1-13-10-16(20-26-13)12-21(2)17-9-8-15(11-18(17)22(24)25)19(23)14-6-4-3-5-7-14/h3-11H,12H2,1-2H3.
What are the key properties of [4-[methyl-[(5-methyl-1,2-oxazol-3-yl)methyl]amino]-3-nitrophenyl]-phenylmethanone?
[4-[methyl-[(5-methyl-1,2-oxazol-3-yl)methyl]amino]-3-nitrophenyl]-phenylmethanone has a molecular weight of 351.36 g/mol, XLogP of 3.76, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[methyl-[(5-methyl-1,2-oxazol-3-yl)methyl]amino]-3-nitrophenyl]-phenylmethanone is sourced from PubChem (CID 47026025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).