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

C17H34Cl2N6O — CID 147981203

IUPAC1-(3,4-dichlorocyclohexyl)-3-[4-[3-(dimethylamino)propylamino]-6-methyl-1,3-diazinan-2-yl]urea
SMILESCC1CC(NCCCN(C)C)NC(NC(=O)NC2CCC(Cl)C(Cl)C2)N1
InChIInChI=1S/C17H34Cl2N6O/c1-11-9-15(20-7-4-8-25(2)3)23-16(21-11)24-17(26)22-12-5-6-13(18)14(19)10-12/h11-16,20-21,23H,4-10H2,1-3H3,(H2,22,24,26)
InChIKeyBLBWPHSQLVBLJS-UHFFFAOYSA-N
MW409.41 g/mol
LogP1.18
Rot. Bonds7

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

1-(3,4-dichlorocyclohexyl)-3-[4-[3-(dimethylamino)propylamino]-6-methyl-1,3-diazinan-2-yl]urea (PubChem CID 147981203) has the molecular formula C17H34Cl2N6O and a molecular weight of 409.41 g/mol. Its IUPAC name is 1-(3,4-dichlorocyclohexyl)-3-[4-[3-(dimethylamino)propylamino]-6-methyl-1,3-diazinan-2-yl]urea.

Molecular Properties

Compound Name1-(3,4-dichlorocyclohexyl)-3-[4-[3-(dimethylamino)propylamino]-6-methyl-1,3-diazinan-2-yl]urea
PubChem CID147981203
Molecular FormulaC17H34Cl2N6O
Molecular Weight409.41 g/mol
Exact Mass408.22
IUPAC Name1-(3,4-dichlorocyclohexyl)-3-[4-[3-(dimethylamino)propylamino]-6-methyl-1,3-diazinan-2-yl]urea
SMILESCC1CC(NCCCN(C)C)NC(NC(=O)NC2CCC(Cl)C(Cl)C2)N1
InChIInChI=1S/C17H34Cl2N6O/c1-11-9-15(20-7-4-8-25(2)3)23-16(21-11)24-17(26)22-12-5-6-13(18)14(19)10-12/h11-16,20-21,23H,4-10H2,1-3H3,(H2,22,24,26)
InChIKeyBLBWPHSQLVBLJS-UHFFFAOYSA-N
XLogP1.18
TPSA80.46 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.41
LogP ≤ 51.18
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-[3-(dimethylamino)propylamino]-6-methyl-1,3-diazinan-2-yl]urea?
The IUPAC name of 1-(3,4-dichlorocyclohexyl)-3-[4-[3-(dimethylamino)propylamino]-6-methyl-1,3-diazinan-2-yl]urea (CID 147981203) is 1-(3,4-dichlorocyclohexyl)-3-[4-[3-(dimethylamino)propylamino]-6-methyl-1,3-diazinan-2-yl]urea.
What is the SMILES notation for 1-(3,4-dichlorocyclohexyl)-3-[4-[3-(dimethylamino)propylamino]-6-methyl-1,3-diazinan-2-yl]urea?
The canonical SMILES for 1-(3,4-dichlorocyclohexyl)-3-[4-[3-(dimethylamino)propylamino]-6-methyl-1,3-diazinan-2-yl]urea is CC1CC(NCCCN(C)C)NC(NC(=O)NC2CCC(Cl)C(Cl)C2)N1.
What is the InChIKey of 1-(3,4-dichlorocyclohexyl)-3-[4-[3-(dimethylamino)propylamino]-6-methyl-1,3-diazinan-2-yl]urea?
The InChIKey is BLBWPHSQLVBLJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34Cl2N6O/c1-11-9-15(20-7-4-8-25(2)3)23-16(21-11)24-17(26)22-12-5-6-13(18)14(19)10-12/h11-16,20-21,23H,4-10H2,1-3H3,(H2,22,24,26).
What are the key properties of 1-(3,4-dichlorocyclohexyl)-3-[4-[3-(dimethylamino)propylamino]-6-methyl-1,3-diazinan-2-yl]urea?
1-(3,4-dichlorocyclohexyl)-3-[4-[3-(dimethylamino)propylamino]-6-methyl-1,3-diazinan-2-yl]urea has a molecular weight of 409.41 g/mol, XLogP of 1.18, 7 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-[3-(dimethylamino)propylamino]-6-methyl-1,3-diazinan-2-yl]urea is sourced from PubChem (CID 147981203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).