[4-(dimethylamino)piperidin-1-yl]-(2-iodo-5-nitrophenyl)methanone

C14H18IN3O3 — CID 43585990

IUPAC[4-(dimethylamino)piperidin-1-yl]-(2-iodo-5-nitrophenyl)methanone
SMILESCN(C)C1CCN(C(=O)c2cc([N+](=O)[O-])ccc2I)CC1
InChIInChI=1S/C14H18IN3O3/c1-16(2)10-5-7-17(8-6-10)14(19)12-9-11(18(20)21)3-4-13(12)15/h3-4,9-10H,5-8H2,1-2H3
InChIKeyYTFUWJJLMBQLMA-UHFFFAOYSA-N
MW403.22 g/mol
LogP2.37
Rot. Bonds3

About [4-(dimethylamino)piperidin-1-yl]-(2-iodo-5-nitrophenyl)methanone

[4-(dimethylamino)piperidin-1-yl]-(2-iodo-5-nitrophenyl)methanone (PubChem CID 43585990) has the molecular formula C14H18IN3O3 and a molecular weight of 403.22 g/mol. Its IUPAC name is [4-(dimethylamino)piperidin-1-yl]-(2-iodo-5-nitrophenyl)methanone.

Molecular Properties

Compound Name[4-(dimethylamino)piperidin-1-yl]-(2-iodo-5-nitrophenyl)methanone
PubChem CID43585990
Molecular FormulaC14H18IN3O3
Molecular Weight403.22 g/mol
Exact Mass403.04
IUPAC Name[4-(dimethylamino)piperidin-1-yl]-(2-iodo-5-nitrophenyl)methanone
SMILESCN(C)C1CCN(C(=O)c2cc([N+](=O)[O-])ccc2I)CC1
InChIInChI=1S/C14H18IN3O3/c1-16(2)10-5-7-17(8-6-10)14(19)12-9-11(18(20)21)3-4-13(12)15/h3-4,9-10H,5-8H2,1-2H3
InChIKeyYTFUWJJLMBQLMA-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

ethyl 1-(2-iodo-5-nitrobenzoyl)piperidine-4-carboxylate
CID 39715932
2-iodo-N-methyl-N-(1-methylpiperidin-4-yl)-5-nitrobenzamide
CID 43377423
1-(2-iodo-5-nitrobenzoyl)-N-(1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide
CID 55957732
2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl-(2-iodo-5-nitrophenyl)methanone
CID 65319042
1-[4-(2-iodo-5-nitrobenzoyl)piperazin-1-yl]-4-methylpentan-1-one
CID 55922520
(2,2-dimethylmorpholin-4-yl)-(2-iodo-5-nitrophenyl)methanone
CID 43430989
[4-(2-iodo-5-nitrobenzoyl)piperazin-1-yl]-(3-methyl-1,2-oxazol-5-yl)methanone
CID 55866995
(4-chloro-2-nitrophenyl)-[4-(dimethylamino)piperidin-1-yl]methanone
CID 60579796
(3-hydroxy-3-propan-2-ylazetidin-1-yl)-(2-iodo-5-nitrophenyl)methanone
CID 106812725
(2-amino-3-chloro-5-nitrophenyl)-[3-(dimethylamino)pyrrolidin-1-yl]methanone
CID 107200506
2-iodo-5-nitrobenzoic acid
CID 3848745
N-[[1-(2-iodo-5-nitrobenzoyl)piperidin-3-yl]methyl]methanesulfonamide
CID 55842422

Frequently Asked Questions

What is the IUPAC name of [4-(dimethylamino)piperidin-1-yl]-(2-iodo-5-nitrophenyl)methanone?
The IUPAC name of [4-(dimethylamino)piperidin-1-yl]-(2-iodo-5-nitrophenyl)methanone (CID 43585990) is [4-(dimethylamino)piperidin-1-yl]-(2-iodo-5-nitrophenyl)methanone.
What is the SMILES notation for [4-(dimethylamino)piperidin-1-yl]-(2-iodo-5-nitrophenyl)methanone?
The canonical SMILES for [4-(dimethylamino)piperidin-1-yl]-(2-iodo-5-nitrophenyl)methanone is CN(C)C1CCN(C(=O)c2cc([N+](=O)[O-])ccc2I)CC1.
What is the InChIKey of [4-(dimethylamino)piperidin-1-yl]-(2-iodo-5-nitrophenyl)methanone?
The InChIKey is YTFUWJJLMBQLMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18IN3O3/c1-16(2)10-5-7-17(8-6-10)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 [4-(dimethylamino)piperidin-1-yl]-(2-iodo-5-nitrophenyl)methanone?
[4-(dimethylamino)piperidin-1-yl]-(2-iodo-5-nitrophenyl)methanone 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 [4-(dimethylamino)piperidin-1-yl]-(2-iodo-5-nitrophenyl)methanone is sourced from PubChem (CID 43585990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).