4-[[4-(dimethylamino)quinazolin-2-yl]amino]-N-(3-nitrophenyl)cyclohexane-1-carboxamide

C23H26N6O3 — CID 68883218

IUPAC4-[[4-(dimethylamino)quinazolin-2-yl]amino]-N-(3-nitrophenyl)cyclohexane-1-carboxamide
SMILESCN(C)c1nc(NC2CCC(C(=O)Nc3cccc([N+](=O)[O-])c3)CC2)nc2ccccc12
InChIInChI=1S/C23H26N6O3/c1-28(2)21-19-8-3-4-9-20(19)26-23(27-21)25-16-12-10-15(11-13-16)22(30)24-17-6-5-7-18(14-17)29(31)32/h3-9,14-16H,10-13H2,1-2H3,(H,24,30)(H,25,26,27)
InChIKeyHZWAEXRFYXHKHE-UHFFFAOYSA-N
MW434.50 g/mol
LogP4.21
Rot. Bonds6

About 4-[[4-(dimethylamino)quinazolin-2-yl]amino]-N-(3-nitrophenyl)cyclohexane-1-carboxamide

4-[[4-(dimethylamino)quinazolin-2-yl]amino]-N-(3-nitrophenyl)cyclohexane-1-carboxamide (PubChem CID 68883218) has the molecular formula C23H26N6O3 and a molecular weight of 434.50 g/mol. Its IUPAC name is 4-[[4-(dimethylamino)quinazolin-2-yl]amino]-N-(3-nitrophenyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[[4-(dimethylamino)quinazolin-2-yl]amino]-N-(3-nitrophenyl)cyclohexane-1-carboxamide
PubChem CID68883218
Molecular FormulaC23H26N6O3
Molecular Weight434.50 g/mol
Exact Mass434.21
IUPAC Name4-[[4-(dimethylamino)quinazolin-2-yl]amino]-N-(3-nitrophenyl)cyclohexane-1-carboxamide
SMILESCN(C)c1nc(NC2CCC(C(=O)Nc3cccc([N+](=O)[O-])c3)CC2)nc2ccccc12
InChIInChI=1S/C23H26N6O3/c1-28(2)21-19-8-3-4-9-20(19)26-23(27-21)25-16-12-10-15(11-13-16)22(30)24-17-6-5-7-18(14-17)29(31)32/h3-9,14-16H,10-13H2,1-2H3,(H,24,30)(H,25,26,27)
InChIKeyHZWAEXRFYXHKHE-UHFFFAOYSA-N
XLogP4.21
TPSA113.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.50
LogP ≤ 54.21
H-Bond Donors ≤ 52
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

N-[[3-(cyclopropanecarbonylamino)phenyl]methyl]-4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexane-1-carboxamide
CID 69015517
4-[[4-(dimethylamino)quinazolin-2-yl]amino]-N-[(3,5-dimethylphenyl)methyl]cyclohexane-1-carboxamide
CID 68885137
N-[(2-chlorophenyl)methyl]-4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexane-1-carboxamide
CID 68959773
N-[(2,5-dichlorophenyl)methyl]-4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexane-1-carboxamide
CID 68885134
2-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-1-(5-nitrothiophen-3-yl)propan-1-one
CID 142231584
N-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]-2,3-dihydro-1H-indole-2-carboxamide
CID 70997500
N-methyl-4-[(3-nitrophenyl)carbamoylamino]cyclohexane-1-carboxamide
CID 60600666
1-cyclopentyl-3-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]thiourea
CID 87612155
N-[3-[[4-(dimethylamino)quinazolin-2-yl]amino]phenyl]acetamide;hydrochloride
CID 52995658
1-acetyl-N-(3-nitrophenyl)piperidine-4-carboxamide
CID 35345514
4-(cyclopropanecarbonylamino)-N-(3-nitrophenyl)benzamide
CID 17359573
2-cyclopropyl-N-(3-nitrophenyl)quinoline-4-carboxamide
CID 9040689

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(dimethylamino)quinazolin-2-yl]amino]-N-(3-nitrophenyl)cyclohexane-1-carboxamide?
The IUPAC name of 4-[[4-(dimethylamino)quinazolin-2-yl]amino]-N-(3-nitrophenyl)cyclohexane-1-carboxamide (CID 68883218) is 4-[[4-(dimethylamino)quinazolin-2-yl]amino]-N-(3-nitrophenyl)cyclohexane-1-carboxamide.
What is the SMILES notation for 4-[[4-(dimethylamino)quinazolin-2-yl]amino]-N-(3-nitrophenyl)cyclohexane-1-carboxamide?
The canonical SMILES for 4-[[4-(dimethylamino)quinazolin-2-yl]amino]-N-(3-nitrophenyl)cyclohexane-1-carboxamide is CN(C)c1nc(NC2CCC(C(=O)Nc3cccc([N+](=O)[O-])c3)CC2)nc2ccccc12.
What is the InChIKey of 4-[[4-(dimethylamino)quinazolin-2-yl]amino]-N-(3-nitrophenyl)cyclohexane-1-carboxamide?
The InChIKey is HZWAEXRFYXHKHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O3/c1-28(2)21-19-8-3-4-9-20(19)26-23(27-21)25-16-12-10-15(11-13-16)22(30)24-17-6-5-7-18(14-17)29(31)32/h3-9,14-16H,10-13H2,1-2H3,(H,24,30)(H,25,26,27).
What are the key properties of 4-[[4-(dimethylamino)quinazolin-2-yl]amino]-N-(3-nitrophenyl)cyclohexane-1-carboxamide?
4-[[4-(dimethylamino)quinazolin-2-yl]amino]-N-(3-nitrophenyl)cyclohexane-1-carboxamide has a molecular weight of 434.50 g/mol, XLogP of 4.21, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(dimethylamino)quinazolin-2-yl]amino]-N-(3-nitrophenyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 68883218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).