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

C18H36Cl2N6O — CID 140900575

IUPAC1-(3,4-dichlorocyclohexyl)-3-[4-[4-(dimethylamino)butylamino]-6-methyl-1,3-diazinan-2-yl]urea
SMILESCC1CC(NCCCCN(C)C)NC(NC(=O)NC2CCC(Cl)C(Cl)C2)N1
InChIInChI=1S/C18H36Cl2N6O/c1-12-10-16(21-8-4-5-9-26(2)3)24-17(22-12)25-18(27)23-13-6-7-14(19)15(20)11-13/h12-17,21-22,24H,4-11H2,1-3H3,(H2,23,25,27)
InChIKeyIUWPFSAXNOAHAE-UHFFFAOYSA-N
MW423.43 g/mol
LogP1.57
Rot. Bonds8

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

1-(3,4-dichlorocyclohexyl)-3-[4-[4-(dimethylamino)butylamino]-6-methyl-1,3-diazinan-2-yl]urea (PubChem CID 140900575) has the molecular formula C18H36Cl2N6O and a molecular weight of 423.43 g/mol. Its IUPAC name is 1-(3,4-dichlorocyclohexyl)-3-[4-[4-(dimethylamino)butylamino]-6-methyl-1,3-diazinan-2-yl]urea.

Molecular Properties

Compound Name1-(3,4-dichlorocyclohexyl)-3-[4-[4-(dimethylamino)butylamino]-6-methyl-1,3-diazinan-2-yl]urea
PubChem CID140900575
Molecular FormulaC18H36Cl2N6O
Molecular Weight423.43 g/mol
Exact Mass422.23
IUPAC Name1-(3,4-dichlorocyclohexyl)-3-[4-[4-(dimethylamino)butylamino]-6-methyl-1,3-diazinan-2-yl]urea
SMILESCC1CC(NCCCCN(C)C)NC(NC(=O)NC2CCC(Cl)C(Cl)C2)N1
InChIInChI=1S/C18H36Cl2N6O/c1-12-10-16(21-8-4-5-9-26(2)3)24-17(22-12)25-18(27)23-13-6-7-14(19)15(20)11-13/h12-17,21-22,24H,4-11H2,1-3H3,(H2,23,25,27)
InChIKeyIUWPFSAXNOAHAE-UHFFFAOYSA-N
XLogP1.57
TPSA80.46 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.43
LogP ≤ 51.57
H-Bond Donors ≤ 55
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-[4-(dimethylamino)butylamino]-6-methyl-1,3-diazinan-2-yl]urea?
The IUPAC name of 1-(3,4-dichlorocyclohexyl)-3-[4-[4-(dimethylamino)butylamino]-6-methyl-1,3-diazinan-2-yl]urea (CID 140900575) is 1-(3,4-dichlorocyclohexyl)-3-[4-[4-(dimethylamino)butylamino]-6-methyl-1,3-diazinan-2-yl]urea.
What is the SMILES notation for 1-(3,4-dichlorocyclohexyl)-3-[4-[4-(dimethylamino)butylamino]-6-methyl-1,3-diazinan-2-yl]urea?
The canonical SMILES for 1-(3,4-dichlorocyclohexyl)-3-[4-[4-(dimethylamino)butylamino]-6-methyl-1,3-diazinan-2-yl]urea is CC1CC(NCCCCN(C)C)NC(NC(=O)NC2CCC(Cl)C(Cl)C2)N1.
What is the InChIKey of 1-(3,4-dichlorocyclohexyl)-3-[4-[4-(dimethylamino)butylamino]-6-methyl-1,3-diazinan-2-yl]urea?
The InChIKey is IUWPFSAXNOAHAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36Cl2N6O/c1-12-10-16(21-8-4-5-9-26(2)3)24-17(22-12)25-18(27)23-13-6-7-14(19)15(20)11-13/h12-17,21-22,24H,4-11H2,1-3H3,(H2,23,25,27).
What are the key properties of 1-(3,4-dichlorocyclohexyl)-3-[4-[4-(dimethylamino)butylamino]-6-methyl-1,3-diazinan-2-yl]urea?
1-(3,4-dichlorocyclohexyl)-3-[4-[4-(dimethylamino)butylamino]-6-methyl-1,3-diazinan-2-yl]urea has a molecular weight of 423.43 g/mol, XLogP of 1.57, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorocyclohexyl)-3-[4-[4-(dimethylamino)butylamino]-6-methyl-1,3-diazinan-2-yl]urea is sourced from PubChem (CID 140900575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).