1-(2,4-dinitroanilino)-3-[[3-[[(2,4-dinitroanilino)carbamoylamino]methyl]cyclohexyl]methyl]urea

C22H26N10O10 — CID 56639891

IUPAC1-(2,4-dinitroanilino)-3-[[3-[[(2,4-dinitroanilino)carbamoylamino]methyl]cyclohexyl]methyl]urea
SMILESO=C(NCC1CCCC(CNC(=O)NNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C1)NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C22H26N10O10/c33-21(27-25-17-6-4-15(29(35)36)9-19(17)31(39)40)23-11-13-2-1-3-14(8-13)12-24-22(34)28-26-18-7-5-16(30(37)38)10-20(18)32(41)42/h4-7,9-10,13-14,25-26H,1-3,8,11-12H2,(H2,23,27,33)(H2,24,28,34)
InChIKeyXPTGGTQEZIFXRJ-UHFFFAOYSA-N
MW590.51 g/mol
LogP3.08
Rot. Bonds12

About 1-(2,4-dinitroanilino)-3-[[3-[[(2,4-dinitroanilino)carbamoylamino]methyl]cyclohexyl]methyl]urea

1-(2,4-dinitroanilino)-3-[[3-[[(2,4-dinitroanilino)carbamoylamino]methyl]cyclohexyl]methyl]urea (PubChem CID 56639891) has the molecular formula C22H26N10O10 and a molecular weight of 590.51 g/mol. Its IUPAC name is 1-(2,4-dinitroanilino)-3-[[3-[[(2,4-dinitroanilino)carbamoylamino]methyl]cyclohexyl]methyl]urea.

Molecular Properties

Compound Name1-(2,4-dinitroanilino)-3-[[3-[[(2,4-dinitroanilino)carbamoylamino]methyl]cyclohexyl]methyl]urea
PubChem CID56639891
Molecular FormulaC22H26N10O10
Molecular Weight590.51 g/mol
Exact Mass590.18
IUPAC Name1-(2,4-dinitroanilino)-3-[[3-[[(2,4-dinitroanilino)carbamoylamino]methyl]cyclohexyl]methyl]urea
SMILESO=C(NCC1CCCC(CNC(=O)NNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C1)NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C22H26N10O10/c33-21(27-25-17-6-4-15(29(35)36)9-19(17)31(39)40)23-11-13-2-1-3-14(8-13)12-24-22(34)28-26-18-7-5-16(30(37)38)10-20(18)32(41)42/h4-7,9-10,13-14,25-26H,1-3,8,11-12H2,(H2,23,27,33)(H2,24,28,34)
InChIKeyXPTGGTQEZIFXRJ-UHFFFAOYSA-N
XLogP3.08
TPSA278.88 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500590.51
LogP ≤ 53.08
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

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-(2,4-dinitroanilino)-3-(1,1-dioxothiolan-3-yl)urea
CID 3844437
1-N,3-N-bis(2,4-dinitrophenyl)cyclohexane-1,3-diamine
CID 155539944
1-cyclohexyl-3-(2,4-dinitroanilino)thiourea
CID 8657125
1-cyclobutyl-N-[(2,4-dinitrophenyl)methyl]methanamine
CID 66223273
1-(2,4-dinitroanilino)-3-[4-(4-fluorophenoxy)cyclohexyl]urea
CID 59053633
N-[(3-chlorocyclohexyl)methyl]-2-methyl-5-nitrobenzamide
CID 106131813
2-amino-N-(cyclobutylmethyl)-5-nitrobenzamide
CID 62061126
1-(cyclopentylmethyl)-3-(4-nitrophenyl)urea
CID 46494092
[2-(2,4-dinitrophenyl)hydrazinyl]phosphonic acid
CID 23421481
2,4-dinitro-N-(oxan-3-ylmethyl)aniline
CID 47292421
N-(cyclobutylmethyl)-4-hydrazinyl-3-nitrobenzamide
CID 62242655
4-(cyclopropylamino)-N-[(3-hydroxycyclohexyl)methyl]-3-nitrobenzamide
CID 111460227

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dinitroanilino)-3-[[3-[[(2,4-dinitroanilino)carbamoylamino]methyl]cyclohexyl]methyl]urea?
The IUPAC name of 1-(2,4-dinitroanilino)-3-[[3-[[(2,4-dinitroanilino)carbamoylamino]methyl]cyclohexyl]methyl]urea (CID 56639891) is 1-(2,4-dinitroanilino)-3-[[3-[[(2,4-dinitroanilino)carbamoylamino]methyl]cyclohexyl]methyl]urea.
What is the SMILES notation for 1-(2,4-dinitroanilino)-3-[[3-[[(2,4-dinitroanilino)carbamoylamino]methyl]cyclohexyl]methyl]urea?
The canonical SMILES for 1-(2,4-dinitroanilino)-3-[[3-[[(2,4-dinitroanilino)carbamoylamino]methyl]cyclohexyl]methyl]urea is O=C(NCC1CCCC(CNC(=O)NNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C1)NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of 1-(2,4-dinitroanilino)-3-[[3-[[(2,4-dinitroanilino)carbamoylamino]methyl]cyclohexyl]methyl]urea?
The InChIKey is XPTGGTQEZIFXRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N10O10/c33-21(27-25-17-6-4-15(29(35)36)9-19(17)31(39)40)23-11-13-2-1-3-14(8-13)12-24-22(34)28-26-18-7-5-16(30(37)38)10-20(18)32(41)42/h4-7,9-10,13-14,25-26H,1-3,8,11-12H2,(H2,23,27,33)(H2,24,28,34).
What are the key properties of 1-(2,4-dinitroanilino)-3-[[3-[[(2,4-dinitroanilino)carbamoylamino]methyl]cyclohexyl]methyl]urea?
1-(2,4-dinitroanilino)-3-[[3-[[(2,4-dinitroanilino)carbamoylamino]methyl]cyclohexyl]methyl]urea has a molecular weight of 590.51 g/mol, XLogP of 3.08, 12 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dinitroanilino)-3-[[3-[[(2,4-dinitroanilino)carbamoylamino]methyl]cyclohexyl]methyl]urea is sourced from PubChem (CID 56639891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).