N-[4-[[4-(dimethylamino)quinolin-2-yl]amino]cyclohexyl]-3-methyl-4-nitrobenzamide

C25H29N5O3 — CID 11282288

IUPACN-[4-[[4-(dimethylamino)quinolin-2-yl]amino]cyclohexyl]-3-methyl-4-nitrobenzamide
SMILESCc1cc(C(=O)NC2CCC(Nc3cc(N(C)C)c4ccccc4n3)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C25H29N5O3/c1-16-14-17(8-13-22(16)30(32)33)25(31)27-19-11-9-18(10-12-19)26-24-15-23(29(2)3)20-6-4-5-7-21(20)28-24/h4-8,13-15,18-19H,9-12H2,1-3H3,(H,26,28)(H,27,31)
InChIKeySHTAYODIFRTOQF-UHFFFAOYSA-N
MW447.54 g/mol
LogP4.67
Rot. Bonds6

About N-[4-[[4-(dimethylamino)quinolin-2-yl]amino]cyclohexyl]-3-methyl-4-nitrobenzamide

N-[4-[[4-(dimethylamino)quinolin-2-yl]amino]cyclohexyl]-3-methyl-4-nitrobenzamide (PubChem CID 11282288) has the molecular formula C25H29N5O3 and a molecular weight of 447.54 g/mol. Its IUPAC name is N-[4-[[4-(dimethylamino)quinolin-2-yl]amino]cyclohexyl]-3-methyl-4-nitrobenzamide.

Molecular Properties

Compound NameN-[4-[[4-(dimethylamino)quinolin-2-yl]amino]cyclohexyl]-3-methyl-4-nitrobenzamide
PubChem CID11282288
Molecular FormulaC25H29N5O3
Molecular Weight447.54 g/mol
Exact Mass447.23
IUPAC NameN-[4-[[4-(dimethylamino)quinolin-2-yl]amino]cyclohexyl]-3-methyl-4-nitrobenzamide
SMILESCc1cc(C(=O)NC2CCC(Nc3cc(N(C)C)c4ccccc4n3)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C25H29N5O3/c1-16-14-17(8-13-22(16)30(32)33)25(31)27-19-11-9-18(10-12-19)26-24-15-23(29(2)3)20-6-4-5-7-21(20)28-24/h4-8,13-15,18-19H,9-12H2,1-3H3,(H,26,28)(H,27,31)
InChIKeySHTAYODIFRTOQF-UHFFFAOYSA-N
XLogP4.67
TPSA100.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-(dimethylamino)quinolin-2-yl]amino]cyclohexyl]-3-methyl-4-nitrobenzamide?
The IUPAC name of N-[4-[[4-(dimethylamino)quinolin-2-yl]amino]cyclohexyl]-3-methyl-4-nitrobenzamide (CID 11282288) is N-[4-[[4-(dimethylamino)quinolin-2-yl]amino]cyclohexyl]-3-methyl-4-nitrobenzamide.
What is the SMILES notation for N-[4-[[4-(dimethylamino)quinolin-2-yl]amino]cyclohexyl]-3-methyl-4-nitrobenzamide?
The canonical SMILES for N-[4-[[4-(dimethylamino)quinolin-2-yl]amino]cyclohexyl]-3-methyl-4-nitrobenzamide is Cc1cc(C(=O)NC2CCC(Nc3cc(N(C)C)c4ccccc4n3)CC2)ccc1[N+](=O)[O-].
What is the InChIKey of N-[4-[[4-(dimethylamino)quinolin-2-yl]amino]cyclohexyl]-3-methyl-4-nitrobenzamide?
The InChIKey is SHTAYODIFRTOQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O3/c1-16-14-17(8-13-22(16)30(32)33)25(31)27-19-11-9-18(10-12-19)26-24-15-23(29(2)3)20-6-4-5-7-21(20)28-24/h4-8,13-15,18-19H,9-12H2,1-3H3,(H,26,28)(H,27,31).
What are the key properties of N-[4-[[4-(dimethylamino)quinolin-2-yl]amino]cyclohexyl]-3-methyl-4-nitrobenzamide?
N-[4-[[4-(dimethylamino)quinolin-2-yl]amino]cyclohexyl]-3-methyl-4-nitrobenzamide has a molecular weight of 447.54 g/mol, XLogP of 4.67, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-(dimethylamino)quinolin-2-yl]amino]cyclohexyl]-3-methyl-4-nitrobenzamide is sourced from PubChem (CID 11282288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).