2-iodo-N-methyl-N-(1-methylpiperidin-4-yl)-5-nitrobenzamide

C14H18IN3O3 — CID 43377423

IUPAC2-iodo-N-methyl-N-(1-methylpiperidin-4-yl)-5-nitrobenzamide
SMILESCN1CCC(N(C)C(=O)c2cc([N+](=O)[O-])ccc2I)CC1
InChIInChI=1S/C14H18IN3O3/c1-16-7-5-10(6-8-16)17(2)14(19)12-9-11(18(20)21)3-4-13(12)15/h3-4,9-10H,5-8H2,1-2H3
InChIKeyHLGBNIOEVWZWDA-UHFFFAOYSA-N
MW403.22 g/mol
LogP2.37
Rot. Bonds3

About 2-iodo-N-methyl-N-(1-methylpiperidin-4-yl)-5-nitrobenzamide

2-iodo-N-methyl-N-(1-methylpiperidin-4-yl)-5-nitrobenzamide (PubChem CID 43377423) has the molecular formula C14H18IN3O3 and a molecular weight of 403.22 g/mol. Its IUPAC name is 2-iodo-N-methyl-N-(1-methylpiperidin-4-yl)-5-nitrobenzamide.

Molecular Properties

Compound Name2-iodo-N-methyl-N-(1-methylpiperidin-4-yl)-5-nitrobenzamide
PubChem CID43377423
Molecular FormulaC14H18IN3O3
Molecular Weight403.22 g/mol
Exact Mass403.04
IUPAC Name2-iodo-N-methyl-N-(1-methylpiperidin-4-yl)-5-nitrobenzamide
SMILESCN1CCC(N(C)C(=O)c2cc([N+](=O)[O-])ccc2I)CC1
InChIInChI=1S/C14H18IN3O3/c1-16-7-5-10(6-8-16)17(2)14(19)12-9-11(18(20)21)3-4-13(12)15/h3-4,9-10H,5-8H2,1-2H3
InChIKeyHLGBNIOEVWZWDA-UHFFFAOYSA-N
XLogP2.37
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.22
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[4-(dimethylamino)piperidin-1-yl]-(2-iodo-5-nitrophenyl)methanone
CID 43585990
2-chloro-N-methyl-5-nitro-N-piperidin-4-ylbenzamide
CID 43602219
2-iodo-5-nitro-N,N-dipropylbenzamide
CID 43317576
2-iodo-5-nitrobenzoic acid
CID 3848745
2-ethylsulfanyl-N-methyl-N-[(3R)-1-methylpiperidin-3-yl]-5-nitrobenzamide
CID 97330083
N-(azetidin-3-yl)-2-chloro-N-methyl-5-nitrobenzamide
CID 66185472
2-hydrazinyl-N-methyl-5-nitro-N-(oxan-4-yl)benzamide
CID 62236333
N-(2,2-difluoroethyl)-2-iodo-N-methyl-5-nitrobenzamide
CID 115611523
2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl-(2-iodo-5-nitrophenyl)methanone
CID 65319042
2-bromo-N-methyl-4-nitro-N-piperidin-4-ylbenzamide;hydrochloride
CID 119442882
N-methyl-N-(1-methylpiperidin-4-yl)-2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
CID 39069382
2,3-dichloro-N-cyclobutyl-N-methyl-5-nitrobenzamide
CID 107189508

Frequently Asked Questions

What is the IUPAC name of 2-iodo-N-methyl-N-(1-methylpiperidin-4-yl)-5-nitrobenzamide?
The IUPAC name of 2-iodo-N-methyl-N-(1-methylpiperidin-4-yl)-5-nitrobenzamide (CID 43377423) is 2-iodo-N-methyl-N-(1-methylpiperidin-4-yl)-5-nitrobenzamide.
What is the SMILES notation for 2-iodo-N-methyl-N-(1-methylpiperidin-4-yl)-5-nitrobenzamide?
The canonical SMILES for 2-iodo-N-methyl-N-(1-methylpiperidin-4-yl)-5-nitrobenzamide is CN1CCC(N(C)C(=O)c2cc([N+](=O)[O-])ccc2I)CC1.
What is the InChIKey of 2-iodo-N-methyl-N-(1-methylpiperidin-4-yl)-5-nitrobenzamide?
The InChIKey is HLGBNIOEVWZWDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18IN3O3/c1-16-7-5-10(6-8-16)17(2)14(19)12-9-11(18(20)21)3-4-13(12)15/h3-4,9-10H,5-8H2,1-2H3.
What are the key properties of 2-iodo-N-methyl-N-(1-methylpiperidin-4-yl)-5-nitrobenzamide?
2-iodo-N-methyl-N-(1-methylpiperidin-4-yl)-5-nitrobenzamide has a molecular weight of 403.22 g/mol, XLogP of 2.37, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-N-methyl-N-(1-methylpiperidin-4-yl)-5-nitrobenzamide is sourced from PubChem (CID 43377423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).