(1-methylimidazol-2-yl)-[4-[methyl-[1-(1-methylpiperidin-4-yl)ethyl]amino]-3-nitrophenyl]methanone

C20H27N5O3 — CID 75450406

IUPAC(1-methylimidazol-2-yl)-[4-[methyl-[1-(1-methylpiperidin-4-yl)ethyl]amino]-3-nitrophenyl]methanone
SMILESCC(C1CCN(C)CC1)N(C)c1ccc(C(=O)c2nccn2C)cc1[N+](=O)[O-]
InChIInChI=1S/C20H27N5O3/c1-14(15-7-10-22(2)11-8-15)24(4)17-6-5-16(13-18(17)25(27)28)19(26)20-21-9-12-23(20)3/h5-6,9,12-15H,7-8,10-11H2,1-4H3
InChIKeyBWEFFDBNDCOWQU-UHFFFAOYSA-N
MW385.47 g/mol
LogP2.73
Rot. Bonds6

About (1-methylimidazol-2-yl)-[4-[methyl-[1-(1-methylpiperidin-4-yl)ethyl]amino]-3-nitrophenyl]methanone

(1-methylimidazol-2-yl)-[4-[methyl-[1-(1-methylpiperidin-4-yl)ethyl]amino]-3-nitrophenyl]methanone (PubChem CID 75450406) has the molecular formula C20H27N5O3 and a molecular weight of 385.47 g/mol. Its IUPAC name is (1-methylimidazol-2-yl)-[4-[methyl-[1-(1-methylpiperidin-4-yl)ethyl]amino]-3-nitrophenyl]methanone.

Molecular Properties

Compound Name(1-methylimidazol-2-yl)-[4-[methyl-[1-(1-methylpiperidin-4-yl)ethyl]amino]-3-nitrophenyl]methanone
PubChem CID75450406
Molecular FormulaC20H27N5O3
Molecular Weight385.47 g/mol
Exact Mass385.21
IUPAC Name(1-methylimidazol-2-yl)-[4-[methyl-[1-(1-methylpiperidin-4-yl)ethyl]amino]-3-nitrophenyl]methanone
SMILESCC(C1CCN(C)CC1)N(C)c1ccc(C(=O)c2nccn2C)cc1[N+](=O)[O-]
InChIInChI=1S/C20H27N5O3/c1-14(15-7-10-22(2)11-8-15)24(4)17-6-5-16(13-18(17)25(27)28)19(26)20-21-9-12-23(20)3/h5-6,9,12-15H,7-8,10-11H2,1-4H3
InChIKeyBWEFFDBNDCOWQU-UHFFFAOYSA-N
XLogP2.73
TPSA84.51 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.47
LogP ≤ 52.73
H-Bond Donors ≤ 50
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

(1-methylimidazol-2-yl)-[4-[methyl-[(1-methylimidazol-2-yl)methyl]amino]-3-nitrophenyl]methanone
CID 133431983
[4-(1-cyclobutylethylamino)-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone
CID 133417899
[4-[(2-cyclopentyl-2-hydroxyethyl)amino]-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone
CID 133307003
(1-methylimidazol-2-yl)-(4-morpholin-4-yl-3-nitrophenyl)methanone
CID 51194340
(1-methylimidazol-2-yl)-[4-[(1-methylpiperidin-3-yl)methylamino]-3-nitrophenyl]methanone
CID 133301921
1-[4-[4-(1-methylimidazole-2-carbonyl)-2-nitrophenyl]piperazin-1-yl]propan-1-one
CID 133285328
4-[1-cyclopropylethyl(methyl)amino]-N'-hydroxy-3-nitrobenzenecarboximidamide
CID 76935425
(1-methylimidazol-2-yl)-[4-[(1-methylpyrrolidin-2-yl)methylamino]-3-nitrophenyl]methanone
CID 133305440
(1-methylimidazol-2-yl)-[4-(2-methylphenyl)sulfanyl-3-nitrophenyl]methanone
CID 133300751
[4-[(1-hydroxy-3-methylpentan-2-yl)amino]-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone
CID 56794957
(1-methylimidazol-2-yl)-[4-[4-(1-methylpyrazol-4-yl)piperidin-1-yl]-3-nitrophenyl]methanone
CID 133300627
[4-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]-3-nitrophenyl]-phenylmethanone
CID 133288144

Frequently Asked Questions

What is the IUPAC name of (1-methylimidazol-2-yl)-[4-[methyl-[1-(1-methylpiperidin-4-yl)ethyl]amino]-3-nitrophenyl]methanone?
The IUPAC name of (1-methylimidazol-2-yl)-[4-[methyl-[1-(1-methylpiperidin-4-yl)ethyl]amino]-3-nitrophenyl]methanone (CID 75450406) is (1-methylimidazol-2-yl)-[4-[methyl-[1-(1-methylpiperidin-4-yl)ethyl]amino]-3-nitrophenyl]methanone.
What is the SMILES notation for (1-methylimidazol-2-yl)-[4-[methyl-[1-(1-methylpiperidin-4-yl)ethyl]amino]-3-nitrophenyl]methanone?
The canonical SMILES for (1-methylimidazol-2-yl)-[4-[methyl-[1-(1-methylpiperidin-4-yl)ethyl]amino]-3-nitrophenyl]methanone is CC(C1CCN(C)CC1)N(C)c1ccc(C(=O)c2nccn2C)cc1[N+](=O)[O-].
What is the InChIKey of (1-methylimidazol-2-yl)-[4-[methyl-[1-(1-methylpiperidin-4-yl)ethyl]amino]-3-nitrophenyl]methanone?
The InChIKey is BWEFFDBNDCOWQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O3/c1-14(15-7-10-22(2)11-8-15)24(4)17-6-5-16(13-18(17)25(27)28)19(26)20-21-9-12-23(20)3/h5-6,9,12-15H,7-8,10-11H2,1-4H3.
What are the key properties of (1-methylimidazol-2-yl)-[4-[methyl-[1-(1-methylpiperidin-4-yl)ethyl]amino]-3-nitrophenyl]methanone?
(1-methylimidazol-2-yl)-[4-[methyl-[1-(1-methylpiperidin-4-yl)ethyl]amino]-3-nitrophenyl]methanone has a molecular weight of 385.47 g/mol, XLogP of 2.73, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylimidazol-2-yl)-[4-[methyl-[1-(1-methylpiperidin-4-yl)ethyl]amino]-3-nitrophenyl]methanone is sourced from PubChem (CID 75450406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).