(1-methylimidazol-2-yl)-[4-[2-(morpholin-4-ylmethyl)piperidin-1-yl]-3-nitrophenyl]methanone

C21H27N5O4 — CID 133310911

IUPAC(1-methylimidazol-2-yl)-[4-[2-(morpholin-4-ylmethyl)piperidin-1-yl]-3-nitrophenyl]methanone
SMILESCn1ccnc1C(=O)c1ccc(N2CCCCC2CN2CCOCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C21H27N5O4/c1-23-9-7-22-21(23)20(27)16-5-6-18(19(14-16)26(28)29)25-8-3-2-4-17(25)15-24-10-12-30-13-11-24/h5-7,9,14,17H,2-4,8,10-13,15H2,1H3
InChIKeyRNGKMESSKXMCHI-UHFFFAOYSA-N
MW413.48 g/mol
LogP2.25
Rot. Bonds6

About (1-methylimidazol-2-yl)-[4-[2-(morpholin-4-ylmethyl)piperidin-1-yl]-3-nitrophenyl]methanone

(1-methylimidazol-2-yl)-[4-[2-(morpholin-4-ylmethyl)piperidin-1-yl]-3-nitrophenyl]methanone (PubChem CID 133310911) has the molecular formula C21H27N5O4 and a molecular weight of 413.48 g/mol. Its IUPAC name is (1-methylimidazol-2-yl)-[4-[2-(morpholin-4-ylmethyl)piperidin-1-yl]-3-nitrophenyl]methanone.

Molecular Properties

Compound Name(1-methylimidazol-2-yl)-[4-[2-(morpholin-4-ylmethyl)piperidin-1-yl]-3-nitrophenyl]methanone
PubChem CID133310911
Molecular FormulaC21H27N5O4
Molecular Weight413.48 g/mol
Exact Mass413.21
IUPAC Name(1-methylimidazol-2-yl)-[4-[2-(morpholin-4-ylmethyl)piperidin-1-yl]-3-nitrophenyl]methanone
SMILESCn1ccnc1C(=O)c1ccc(N2CCCCC2CN2CCOCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C21H27N5O4/c1-23-9-7-22-21(23)20(27)16-5-6-18(19(14-16)26(28)29)25-8-3-2-4-17(25)15-24-10-12-30-13-11-24/h5-7,9,14,17H,2-4,8,10-13,15H2,1H3
InChIKeyRNGKMESSKXMCHI-UHFFFAOYSA-N
XLogP2.25
TPSA93.74 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-morpholin-4-yl-3-nitrophenyl)methanone
CID 51194340
(1-methylimidazol-2-yl)-[4-[(1-methylpyrrolidin-2-yl)methylamino]-3-nitrophenyl]methanone
CID 133305440
(1-methylimidazol-2-yl)-[3-nitro-4-(3-pyrazol-1-ylpiperidin-1-yl)phenyl]methanone
CID 133275725
1-[4-[4-(1-methylimidazole-2-carbonyl)-2-nitrophenyl]piperazin-1-yl]propan-1-one
CID 133285328
(1-methylimidazol-2-yl)-[4-[4-(1-methylpyrazol-4-yl)piperidin-1-yl]-3-nitrophenyl]methanone
CID 133300627
[4-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperazin-1-yl]-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone
CID 86934630
4-[[(2S)-1-(8-nitroisoquinolin-5-yl)pyrrolidin-2-yl]methyl]morpholine
CID 99714310
4-[[1-(8-nitroisoquinolin-5-yl)pyrrolidin-2-yl]methyl]morpholine
CID 91661522
1-[4-[2-(imidazol-1-ylmethyl)pyrrolidin-1-yl]-3-nitrophenyl]ethanone
CID 133336744
[4-[(2-cyclopentyl-2-hydroxyethyl)amino]-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone
CID 133307003
(1-methylimidazol-2-yl)-[4-[(1-methylpiperidin-3-yl)methylamino]-3-nitrophenyl]methanone
CID 133301921
(1-methylimidazol-2-yl)-[3-nitro-4-[4-[(1,3,5-trimethylpyrazol-4-yl)methyl]piperazin-1-yl]phenyl]methanone
CID 133301816

Frequently Asked Questions

What is the IUPAC name of (1-methylimidazol-2-yl)-[4-[2-(morpholin-4-ylmethyl)piperidin-1-yl]-3-nitrophenyl]methanone?
The IUPAC name of (1-methylimidazol-2-yl)-[4-[2-(morpholin-4-ylmethyl)piperidin-1-yl]-3-nitrophenyl]methanone (CID 133310911) is (1-methylimidazol-2-yl)-[4-[2-(morpholin-4-ylmethyl)piperidin-1-yl]-3-nitrophenyl]methanone.
What is the SMILES notation for (1-methylimidazol-2-yl)-[4-[2-(morpholin-4-ylmethyl)piperidin-1-yl]-3-nitrophenyl]methanone?
The canonical SMILES for (1-methylimidazol-2-yl)-[4-[2-(morpholin-4-ylmethyl)piperidin-1-yl]-3-nitrophenyl]methanone is Cn1ccnc1C(=O)c1ccc(N2CCCCC2CN2CCOCC2)c([N+](=O)[O-])c1.
What is the InChIKey of (1-methylimidazol-2-yl)-[4-[2-(morpholin-4-ylmethyl)piperidin-1-yl]-3-nitrophenyl]methanone?
The InChIKey is RNGKMESSKXMCHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O4/c1-23-9-7-22-21(23)20(27)16-5-6-18(19(14-16)26(28)29)25-8-3-2-4-17(25)15-24-10-12-30-13-11-24/h5-7,9,14,17H,2-4,8,10-13,15H2,1H3.
What are the key properties of (1-methylimidazol-2-yl)-[4-[2-(morpholin-4-ylmethyl)piperidin-1-yl]-3-nitrophenyl]methanone?
(1-methylimidazol-2-yl)-[4-[2-(morpholin-4-ylmethyl)piperidin-1-yl]-3-nitrophenyl]methanone has a molecular weight of 413.48 g/mol, XLogP of 2.25, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylimidazol-2-yl)-[4-[2-(morpholin-4-ylmethyl)piperidin-1-yl]-3-nitrophenyl]methanone is sourced from PubChem (CID 133310911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).