N-(4-methoxy-2-nitrophenyl)-2-[(1-methylpyrazol-4-yl)methyl-propan-2-ylamino]acetamide

C17H23N5O4 — CID 55916017

IUPACN-(4-methoxy-2-nitrophenyl)-2-[(1-methylpyrazol-4-yl)methyl-propan-2-ylamino]acetamide
SMILESCOc1ccc(NC(=O)CN(Cc2cnn(C)c2)C(C)C)c([N+](=O)[O-])c1
InChIInChI=1S/C17H23N5O4/c1-12(2)21(10-13-8-18-20(3)9-13)11-17(23)19-15-6-5-14(26-4)7-16(15)22(24)25/h5-9,12H,10-11H2,1-4H3,(H,19,23)
InChIKeyDITJYCXTXVGGNR-UHFFFAOYSA-N
MW361.40 g/mol
LogP2.19
Rot. Bonds8

About N-(4-methoxy-2-nitrophenyl)-2-[(1-methylpyrazol-4-yl)methyl-propan-2-ylamino]acetamide

N-(4-methoxy-2-nitrophenyl)-2-[(1-methylpyrazol-4-yl)methyl-propan-2-ylamino]acetamide (PubChem CID 55916017) has the molecular formula C17H23N5O4 and a molecular weight of 361.40 g/mol. Its IUPAC name is N-(4-methoxy-2-nitrophenyl)-2-[(1-methylpyrazol-4-yl)methyl-propan-2-ylamino]acetamide.

Molecular Properties

Compound NameN-(4-methoxy-2-nitrophenyl)-2-[(1-methylpyrazol-4-yl)methyl-propan-2-ylamino]acetamide
PubChem CID55916017
Molecular FormulaC17H23N5O4
Molecular Weight361.40 g/mol
Exact Mass361.18
IUPAC NameN-(4-methoxy-2-nitrophenyl)-2-[(1-methylpyrazol-4-yl)methyl-propan-2-ylamino]acetamide
SMILESCOc1ccc(NC(=O)CN(Cc2cnn(C)c2)C(C)C)c([N+](=O)[O-])c1
InChIInChI=1S/C17H23N5O4/c1-12(2)21(10-13-8-18-20(3)9-13)11-17(23)19-15-6-5-14(26-4)7-16(15)22(24)25/h5-9,12H,10-11H2,1-4H3,(H,19,23)
InChIKeyDITJYCXTXVGGNR-UHFFFAOYSA-N
XLogP2.19
TPSA102.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

2-[cyclopropyl-[(4-methoxyphenyl)methyl]amino]-N-(4-methoxy-2-nitrophenyl)acetamide
CID 8770143
2-[(6-methoxynaphthalen-2-yl)methyl-methylamino]-N-(4-methoxy-2-nitrophenyl)acetamide
CID 9054049
4-hydroxy-N-(4-methoxy-2-nitrophenyl)pentanamide
CID 79204847
3-amino-N-(4-methoxy-2-nitrophenyl)butanamide
CID 60835998
2-[cyclohexyl(methyl)amino]-N-(4-methoxy-2-nitrophenyl)acetamide
CID 4879335
N-(4-methoxy-2-nitrophenyl)-2-nitrosoacetamide
CID 90848222
N-(4-methoxy-2-nitrophenyl)-2-phenylacetamide
CID 3101369
[2-(4-ethoxy-2-nitroanilino)-2-oxoethyl] 1-methylpyrazole-4-carboxylate
CID 16961002
N-(4-methoxy-2-nitrophenyl)-2-(3-methyl-4-nitropyrazol-1-yl)acetamide
CID 19522119
N-[2-(4-chlorophenoxy)ethyl]-2-[(1-methylpyrazol-4-yl)methyl-propan-2-ylamino]acetamide
CID 55916272
2-(azocan-1-yl)-N-(4-methoxy-2-nitrophenyl)acetamide
CID 51170949
2-[(1-methylpyrazol-4-yl)methyl-propan-2-ylamino]-1-[4-(2-nitrophenyl)piperazin-1-yl]ethanone
CID 55915888

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxy-2-nitrophenyl)-2-[(1-methylpyrazol-4-yl)methyl-propan-2-ylamino]acetamide?
The IUPAC name of N-(4-methoxy-2-nitrophenyl)-2-[(1-methylpyrazol-4-yl)methyl-propan-2-ylamino]acetamide (CID 55916017) is N-(4-methoxy-2-nitrophenyl)-2-[(1-methylpyrazol-4-yl)methyl-propan-2-ylamino]acetamide.
What is the SMILES notation for N-(4-methoxy-2-nitrophenyl)-2-[(1-methylpyrazol-4-yl)methyl-propan-2-ylamino]acetamide?
The canonical SMILES for N-(4-methoxy-2-nitrophenyl)-2-[(1-methylpyrazol-4-yl)methyl-propan-2-ylamino]acetamide is COc1ccc(NC(=O)CN(Cc2cnn(C)c2)C(C)C)c([N+](=O)[O-])c1.
What is the InChIKey of N-(4-methoxy-2-nitrophenyl)-2-[(1-methylpyrazol-4-yl)methyl-propan-2-ylamino]acetamide?
The InChIKey is DITJYCXTXVGGNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O4/c1-12(2)21(10-13-8-18-20(3)9-13)11-17(23)19-15-6-5-14(26-4)7-16(15)22(24)25/h5-9,12H,10-11H2,1-4H3,(H,19,23).
What are the key properties of N-(4-methoxy-2-nitrophenyl)-2-[(1-methylpyrazol-4-yl)methyl-propan-2-ylamino]acetamide?
N-(4-methoxy-2-nitrophenyl)-2-[(1-methylpyrazol-4-yl)methyl-propan-2-ylamino]acetamide has a molecular weight of 361.40 g/mol, XLogP of 2.19, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxy-2-nitrophenyl)-2-[(1-methylpyrazol-4-yl)methyl-propan-2-ylamino]acetamide is sourced from PubChem (CID 55916017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).