1-[[4-[[4-(dimethylamino)quinolin-2-yl]amino]cyclohexyl]methyl]-1-(2-methyl-6-nitrophenyl)urea

C26H32N6O3 — CID 174489569

IUPAC1-[[4-[[4-(dimethylamino)quinolin-2-yl]amino]cyclohexyl]methyl]-1-(2-methyl-6-nitrophenyl)urea
SMILESCc1cccc([N+](=O)[O-])c1N(CC1CCC(Nc2cc(N(C)C)c3ccccc3n2)CC1)C(N)=O
InChIInChI=1S/C26H32N6O3/c1-17-7-6-10-22(32(34)35)25(17)31(26(27)33)16-18-11-13-19(14-12-18)28-24-15-23(30(2)3)20-8-4-5-9-21(20)29-24/h4-10,15,18-19H,11-14,16H2,1-3H3,(H2,27,33)(H,28,29)
InChIKeyNZRDTMMZLZVCMC-UHFFFAOYSA-N
MW476.58 g/mol
LogP5.07
Rot. Bonds7

About 1-[[4-[[4-(dimethylamino)quinolin-2-yl]amino]cyclohexyl]methyl]-1-(2-methyl-6-nitrophenyl)urea

1-[[4-[[4-(dimethylamino)quinolin-2-yl]amino]cyclohexyl]methyl]-1-(2-methyl-6-nitrophenyl)urea (PubChem CID 174489569) has the molecular formula C26H32N6O3 and a molecular weight of 476.58 g/mol. Its IUPAC name is 1-[[4-[[4-(dimethylamino)quinolin-2-yl]amino]cyclohexyl]methyl]-1-(2-methyl-6-nitrophenyl)urea.

Molecular Properties

Compound Name1-[[4-[[4-(dimethylamino)quinolin-2-yl]amino]cyclohexyl]methyl]-1-(2-methyl-6-nitrophenyl)urea
PubChem CID174489569
Molecular FormulaC26H32N6O3
Molecular Weight476.58 g/mol
Exact Mass476.25
IUPAC Name1-[[4-[[4-(dimethylamino)quinolin-2-yl]amino]cyclohexyl]methyl]-1-(2-methyl-6-nitrophenyl)urea
SMILESCc1cccc([N+](=O)[O-])c1N(CC1CCC(Nc2cc(N(C)C)c3ccccc3n2)CC1)C(N)=O
InChIInChI=1S/C26H32N6O3/c1-17-7-6-10-22(32(34)35)25(17)31(26(27)33)16-18-11-13-19(14-12-18)28-24-15-23(30(2)3)20-8-4-5-9-21(20)29-24/h4-10,15,18-19H,11-14,16H2,1-3H3,(H2,27,33)(H,28,29)
InChIKeyNZRDTMMZLZVCMC-UHFFFAOYSA-N
XLogP5.07
TPSA117.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.58
LogP ≤ 55.07
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 1-[[4-[[4-(dimethylamino)quinolin-2-yl]amino]cyclohexyl]methyl]-1-(2-methyl-6-nitrophenyl)urea?
The IUPAC name of 1-[[4-[[4-(dimethylamino)quinolin-2-yl]amino]cyclohexyl]methyl]-1-(2-methyl-6-nitrophenyl)urea (CID 174489569) is 1-[[4-[[4-(dimethylamino)quinolin-2-yl]amino]cyclohexyl]methyl]-1-(2-methyl-6-nitrophenyl)urea.
What is the SMILES notation for 1-[[4-[[4-(dimethylamino)quinolin-2-yl]amino]cyclohexyl]methyl]-1-(2-methyl-6-nitrophenyl)urea?
The canonical SMILES for 1-[[4-[[4-(dimethylamino)quinolin-2-yl]amino]cyclohexyl]methyl]-1-(2-methyl-6-nitrophenyl)urea is Cc1cccc([N+](=O)[O-])c1N(CC1CCC(Nc2cc(N(C)C)c3ccccc3n2)CC1)C(N)=O.
What is the InChIKey of 1-[[4-[[4-(dimethylamino)quinolin-2-yl]amino]cyclohexyl]methyl]-1-(2-methyl-6-nitrophenyl)urea?
The InChIKey is NZRDTMMZLZVCMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N6O3/c1-17-7-6-10-22(32(34)35)25(17)31(26(27)33)16-18-11-13-19(14-12-18)28-24-15-23(30(2)3)20-8-4-5-9-21(20)29-24/h4-10,15,18-19H,11-14,16H2,1-3H3,(H2,27,33)(H,28,29).
What are the key properties of 1-[[4-[[4-(dimethylamino)quinolin-2-yl]amino]cyclohexyl]methyl]-1-(2-methyl-6-nitrophenyl)urea?
1-[[4-[[4-(dimethylamino)quinolin-2-yl]amino]cyclohexyl]methyl]-1-(2-methyl-6-nitrophenyl)urea has a molecular weight of 476.58 g/mol, XLogP of 5.07, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[[4-(dimethylamino)quinolin-2-yl]amino]cyclohexyl]methyl]-1-(2-methyl-6-nitrophenyl)urea is sourced from PubChem (CID 174489569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).