1-(3,4-dichlorocyclohexyl)-3-[4-methyl-6-(3-piperidin-2-ylpropylamino)-1,3-diazinan-2-yl]urea

C20H38Cl2N6O — CID 140900568

IUPAC1-(3,4-dichlorocyclohexyl)-3-[4-methyl-6-(3-piperidin-2-ylpropylamino)-1,3-diazinan-2-yl]urea
SMILESCC1CC(NCCCC2CCCCN2)NC(NC(=O)NC2CCC(Cl)C(Cl)C2)N1
InChIInChI=1S/C20H38Cl2N6O/c1-13-11-18(24-10-4-6-14-5-2-3-9-23-14)27-19(25-13)28-20(29)26-15-7-8-16(21)17(22)12-15/h13-19,23-25,27H,2-12H2,1H3,(H2,26,28,29)
InChIKeyDGECUWBSXRPTOK-UHFFFAOYSA-N
MW449.47 g/mol
LogP2.15
Rot. Bonds7

About 1-(3,4-dichlorocyclohexyl)-3-[4-methyl-6-(3-piperidin-2-ylpropylamino)-1,3-diazinan-2-yl]urea

1-(3,4-dichlorocyclohexyl)-3-[4-methyl-6-(3-piperidin-2-ylpropylamino)-1,3-diazinan-2-yl]urea (PubChem CID 140900568) has the molecular formula C20H38Cl2N6O and a molecular weight of 449.47 g/mol. Its IUPAC name is 1-(3,4-dichlorocyclohexyl)-3-[4-methyl-6-(3-piperidin-2-ylpropylamino)-1,3-diazinan-2-yl]urea.

Molecular Properties

Compound Name1-(3,4-dichlorocyclohexyl)-3-[4-methyl-6-(3-piperidin-2-ylpropylamino)-1,3-diazinan-2-yl]urea
PubChem CID140900568
Molecular FormulaC20H38Cl2N6O
Molecular Weight449.47 g/mol
Exact Mass448.25
IUPAC Name1-(3,4-dichlorocyclohexyl)-3-[4-methyl-6-(3-piperidin-2-ylpropylamino)-1,3-diazinan-2-yl]urea
SMILESCC1CC(NCCCC2CCCCN2)NC(NC(=O)NC2CCC(Cl)C(Cl)C2)N1
InChIInChI=1S/C20H38Cl2N6O/c1-13-11-18(24-10-4-6-14-5-2-3-9-23-14)27-19(25-13)28-20(29)26-15-7-8-16(21)17(22)12-15/h13-19,23-25,27H,2-12H2,1H3,(H2,26,28,29)
InChIKeyDGECUWBSXRPTOK-UHFFFAOYSA-N
XLogP2.15
TPSA89.25 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.47
LogP ≤ 52.15
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorocyclohexyl)-3-[4-methyl-6-(3-piperidin-2-ylpropylamino)-1,3-diazinan-2-yl]urea?
The IUPAC name of 1-(3,4-dichlorocyclohexyl)-3-[4-methyl-6-(3-piperidin-2-ylpropylamino)-1,3-diazinan-2-yl]urea (CID 140900568) is 1-(3,4-dichlorocyclohexyl)-3-[4-methyl-6-(3-piperidin-2-ylpropylamino)-1,3-diazinan-2-yl]urea.
What is the SMILES notation for 1-(3,4-dichlorocyclohexyl)-3-[4-methyl-6-(3-piperidin-2-ylpropylamino)-1,3-diazinan-2-yl]urea?
The canonical SMILES for 1-(3,4-dichlorocyclohexyl)-3-[4-methyl-6-(3-piperidin-2-ylpropylamino)-1,3-diazinan-2-yl]urea is CC1CC(NCCCC2CCCCN2)NC(NC(=O)NC2CCC(Cl)C(Cl)C2)N1.
What is the InChIKey of 1-(3,4-dichlorocyclohexyl)-3-[4-methyl-6-(3-piperidin-2-ylpropylamino)-1,3-diazinan-2-yl]urea?
The InChIKey is DGECUWBSXRPTOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38Cl2N6O/c1-13-11-18(24-10-4-6-14-5-2-3-9-23-14)27-19(25-13)28-20(29)26-15-7-8-16(21)17(22)12-15/h13-19,23-25,27H,2-12H2,1H3,(H2,26,28,29).
What are the key properties of 1-(3,4-dichlorocyclohexyl)-3-[4-methyl-6-(3-piperidin-2-ylpropylamino)-1,3-diazinan-2-yl]urea?
1-(3,4-dichlorocyclohexyl)-3-[4-methyl-6-(3-piperidin-2-ylpropylamino)-1,3-diazinan-2-yl]urea has a molecular weight of 449.47 g/mol, XLogP of 2.15, 7 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorocyclohexyl)-3-[4-methyl-6-(3-piperidin-2-ylpropylamino)-1,3-diazinan-2-yl]urea is sourced from PubChem (CID 140900568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).