(1-methylimidazol-2-yl)-[3-nitro-4-[2-(quinolin-2-ylamino)ethylamino]phenyl]methanone

C22H20N6O3 — CID 133309783

IUPAC(1-methylimidazol-2-yl)-[3-nitro-4-[2-(quinolin-2-ylamino)ethylamino]phenyl]methanone
SMILESCn1ccnc1C(=O)c1ccc(NCCNc2ccc3ccccc3n2)c([N+](=O)[O-])c1
InChIInChI=1S/C22H20N6O3/c1-27-13-12-25-22(27)21(29)16-6-8-18(19(14-16)28(30)31)23-10-11-24-20-9-7-15-4-2-3-5-17(15)26-20/h2-9,12-14,23H,10-11H2,1H3,(H,24,26)
InChIKeyQMQMTEWBIFCIQS-UHFFFAOYSA-N
MW416.44 g/mol
LogP3.63
Rot. Bonds8

About (1-methylimidazol-2-yl)-[3-nitro-4-[2-(quinolin-2-ylamino)ethylamino]phenyl]methanone

(1-methylimidazol-2-yl)-[3-nitro-4-[2-(quinolin-2-ylamino)ethylamino]phenyl]methanone (PubChem CID 133309783) has the molecular formula C22H20N6O3 and a molecular weight of 416.44 g/mol. Its IUPAC name is (1-methylimidazol-2-yl)-[3-nitro-4-[2-(quinolin-2-ylamino)ethylamino]phenyl]methanone.

Molecular Properties

Compound Name(1-methylimidazol-2-yl)-[3-nitro-4-[2-(quinolin-2-ylamino)ethylamino]phenyl]methanone
PubChem CID133309783
Molecular FormulaC22H20N6O3
Molecular Weight416.44 g/mol
Exact Mass416.16
IUPAC Name(1-methylimidazol-2-yl)-[3-nitro-4-[2-(quinolin-2-ylamino)ethylamino]phenyl]methanone
SMILESCn1ccnc1C(=O)c1ccc(NCCNc2ccc3ccccc3n2)c([N+](=O)[O-])c1
InChIInChI=1S/C22H20N6O3/c1-27-13-12-25-22(27)21(29)16-6-8-18(19(14-16)28(30)31)23-10-11-24-20-9-7-15-4-2-3-5-17(15)26-20/h2-9,12-14,23H,10-11H2,1H3,(H,24,26)
InChIKeyQMQMTEWBIFCIQS-UHFFFAOYSA-N
XLogP3.63
TPSA114.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.44
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

3-nitro-N-propan-2-yl-4-[2-(quinolin-2-ylamino)ethylamino]benzamide
CID 133309800
[4-[(2,5-dimethyl-1,3-thiazol-4-yl)methylamino]-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone
CID 133406211
(1-methylimidazol-2-yl)-[4-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methylamino]-3-nitrophenyl]methanone
CID 133287029
[4-[(1,5-dimethylpyrazol-4-yl)methylamino]-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone
CID 133405666
[4-[[4-(difluoromethyl)phenyl]methylamino]-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone
CID 133474773
[4-[(1-benzylpyrazol-3-yl)amino]-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone
CID 133301641
[4-[[2-(3,5-dichlorophenyl)-2-hydroxyethyl]amino]-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone
CID 133308205
[4-[(2-cyclopentyl-2-hydroxyethyl)amino]-3-nitrophenyl]-(1-methylimidazol-2-yl)methanone
CID 133307003
(1-methylimidazol-2-yl)-[4-[(1-methylpyrrolidin-2-yl)methylamino]-3-nitrophenyl]methanone
CID 133305440
(1-methylimidazol-2-yl)-[4-[(1-methylpiperidin-3-yl)methylamino]-3-nitrophenyl]methanone
CID 133301921
N-(2-chloro-4-methylphenyl)-2-[4-(1-methylimidazole-2-carbonyl)-2-nitroanilino]acetamide
CID 133305888
(1-methylimidazol-2-yl)-naphthalen-2-ylmethanone
CID 60660061

Frequently Asked Questions

What is the IUPAC name of (1-methylimidazol-2-yl)-[3-nitro-4-[2-(quinolin-2-ylamino)ethylamino]phenyl]methanone?
The IUPAC name of (1-methylimidazol-2-yl)-[3-nitro-4-[2-(quinolin-2-ylamino)ethylamino]phenyl]methanone (CID 133309783) is (1-methylimidazol-2-yl)-[3-nitro-4-[2-(quinolin-2-ylamino)ethylamino]phenyl]methanone.
What is the SMILES notation for (1-methylimidazol-2-yl)-[3-nitro-4-[2-(quinolin-2-ylamino)ethylamino]phenyl]methanone?
The canonical SMILES for (1-methylimidazol-2-yl)-[3-nitro-4-[2-(quinolin-2-ylamino)ethylamino]phenyl]methanone is Cn1ccnc1C(=O)c1ccc(NCCNc2ccc3ccccc3n2)c([N+](=O)[O-])c1.
What is the InChIKey of (1-methylimidazol-2-yl)-[3-nitro-4-[2-(quinolin-2-ylamino)ethylamino]phenyl]methanone?
The InChIKey is QMQMTEWBIFCIQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6O3/c1-27-13-12-25-22(27)21(29)16-6-8-18(19(14-16)28(30)31)23-10-11-24-20-9-7-15-4-2-3-5-17(15)26-20/h2-9,12-14,23H,10-11H2,1H3,(H,24,26).
What are the key properties of (1-methylimidazol-2-yl)-[3-nitro-4-[2-(quinolin-2-ylamino)ethylamino]phenyl]methanone?
(1-methylimidazol-2-yl)-[3-nitro-4-[2-(quinolin-2-ylamino)ethylamino]phenyl]methanone has a molecular weight of 416.44 g/mol, XLogP of 3.63, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylimidazol-2-yl)-[3-nitro-4-[2-(quinolin-2-ylamino)ethylamino]phenyl]methanone is sourced from PubChem (CID 133309783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).