N-methyl-2-(2-methyl-3-nitrophenyl)-N-[(2S)-2-(2H-tetrazol-5-yl)propyl]acetamide

C14H18N6O3 — CID 99606661

IUPACN-methyl-2-(2-methyl-3-nitrophenyl)-N-[(2S)-2-(2H-tetrazol-5-yl)propyl]acetamide
SMILESCc1c(CC(=O)N(C)C[C@H](C)c2nn[nH]n2)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H18N6O3/c1-9(14-15-17-18-16-14)8-19(3)13(21)7-11-5-4-6-12(10(11)2)20(22)23/h4-6,9H,7-8H2,1-3H3,(H,15,16,17,18)/t9-/m0/s1
InChIKeySVKYLMUZKKAKMP-VIFPVBQESA-N
MW318.34 g/mol
LogP1.22
Rot. Bonds6

About N-methyl-2-(2-methyl-3-nitrophenyl)-N-[(2S)-2-(2H-tetrazol-5-yl)propyl]acetamide

N-methyl-2-(2-methyl-3-nitrophenyl)-N-[(2S)-2-(2H-tetrazol-5-yl)propyl]acetamide (PubChem CID 99606661) has the molecular formula C14H18N6O3 and a molecular weight of 318.34 g/mol. Its IUPAC name is N-methyl-2-(2-methyl-3-nitrophenyl)-N-[(2S)-2-(2H-tetrazol-5-yl)propyl]acetamide.

Molecular Properties

Compound NameN-methyl-2-(2-methyl-3-nitrophenyl)-N-[(2S)-2-(2H-tetrazol-5-yl)propyl]acetamide
PubChem CID99606661
Molecular FormulaC14H18N6O3
Molecular Weight318.34 g/mol
Exact Mass318.14
IUPAC NameN-methyl-2-(2-methyl-3-nitrophenyl)-N-[(2S)-2-(2H-tetrazol-5-yl)propyl]acetamide
SMILESCc1c(CC(=O)N(C)C[C@H](C)c2nn[nH]n2)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H18N6O3/c1-9(14-15-17-18-16-14)8-19(3)13(21)7-11-5-4-6-12(10(11)2)20(22)23/h4-6,9H,7-8H2,1-3H3,(H,15,16,17,18)/t9-/m0/s1
InChIKeySVKYLMUZKKAKMP-VIFPVBQESA-N
XLogP1.22
TPSA117.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.34
LogP ≤ 51.22
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-methyl-2-(2-methyl-3-nitrophenyl)-N-[2-(2H-tetrazol-5-yl)propyl]acetamide
CID 91649107
N-methyl-2-(2-methyl-3-nitrophenyl)-N-prop-2-ynylacetamide
CID 99832697
N-methyl-N-(2-methylpropyl)-2-(2-nitrophenyl)acetamide
CID 134058659
2-(2-chloro-6-methoxyphenyl)-N-methyl-N-[(2R)-2-(2H-tetrazol-5-yl)propyl]acetamide
CID 99607051
N-[(2R)-1-hydroxy-3,3-dimethylbutan-2-yl]-N-methyl-2-(2-methyl-3-nitrophenyl)acetamide
CID 99854562
2-methyl-6-nitro-N-[1-(2H-tetrazol-5-yl)ethyl]aniline
CID 115551417
2-methyl-3-[methyl-[(2-methyl-3-nitrophenyl)methyl]amino]propanoic acid
CID 55007748
2-amino-3-(2-methyl-3-nitrophenyl)propanamide
CID 64990652
methyl 2-(2-methyl-3-nitrophenyl)acetate
CID 74891097
4-methyl-3-[(2-methyl-3-nitrophenyl)methyl]pentan-2-one
CID 62915683
2-[(2-methyl-3-nitrophenyl)methylamino]ethylurea
CID 83113507
methyl 4-[methyl-[(2-methyl-3-nitrophenyl)methyl]amino]butanoate
CID 62013288

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-(2-methyl-3-nitrophenyl)-N-[(2S)-2-(2H-tetrazol-5-yl)propyl]acetamide?
The IUPAC name of N-methyl-2-(2-methyl-3-nitrophenyl)-N-[(2S)-2-(2H-tetrazol-5-yl)propyl]acetamide (CID 99606661) is N-methyl-2-(2-methyl-3-nitrophenyl)-N-[(2S)-2-(2H-tetrazol-5-yl)propyl]acetamide.
What is the SMILES notation for N-methyl-2-(2-methyl-3-nitrophenyl)-N-[(2S)-2-(2H-tetrazol-5-yl)propyl]acetamide?
The canonical SMILES for N-methyl-2-(2-methyl-3-nitrophenyl)-N-[(2S)-2-(2H-tetrazol-5-yl)propyl]acetamide is Cc1c(CC(=O)N(C)C[C@H](C)c2nn[nH]n2)cccc1[N+](=O)[O-].
What is the InChIKey of N-methyl-2-(2-methyl-3-nitrophenyl)-N-[(2S)-2-(2H-tetrazol-5-yl)propyl]acetamide?
The InChIKey is SVKYLMUZKKAKMP-VIFPVBQESA-N. The full InChI is InChI=1S/C14H18N6O3/c1-9(14-15-17-18-16-14)8-19(3)13(21)7-11-5-4-6-12(10(11)2)20(22)23/h4-6,9H,7-8H2,1-3H3,(H,15,16,17,18)/t9-/m0/s1.
What are the key properties of N-methyl-2-(2-methyl-3-nitrophenyl)-N-[(2S)-2-(2H-tetrazol-5-yl)propyl]acetamide?
N-methyl-2-(2-methyl-3-nitrophenyl)-N-[(2S)-2-(2H-tetrazol-5-yl)propyl]acetamide has a molecular weight of 318.34 g/mol, XLogP of 1.22, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-(2-methyl-3-nitrophenyl)-N-[(2S)-2-(2H-tetrazol-5-yl)propyl]acetamide is sourced from PubChem (CID 99606661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).