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

C16H32Cl2N6O — CID 140900511

IUPAC1-(3,4-dichlorocyclohexyl)-3-[4-[2-(dimethylamino)ethylamino]-6-methyl-1,3-diazinan-2-yl]urea
SMILESCC1CC(NCCN(C)C)NC(NC(=O)NC2CCC(Cl)C(Cl)C2)N1
InChIInChI=1S/C16H32Cl2N6O/c1-10-8-14(19-6-7-24(2)3)22-15(20-10)23-16(25)21-11-4-5-12(17)13(18)9-11/h10-15,19-20,22H,4-9H2,1-3H3,(H2,21,23,25)
InChIKeySNGBJPWKQPLANX-UHFFFAOYSA-N
MW395.38 g/mol
LogP0.79
Rot. Bonds6

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

1-(3,4-dichlorocyclohexyl)-3-[4-[2-(dimethylamino)ethylamino]-6-methyl-1,3-diazinan-2-yl]urea (PubChem CID 140900511) has the molecular formula C16H32Cl2N6O and a molecular weight of 395.38 g/mol. Its IUPAC name is 1-(3,4-dichlorocyclohexyl)-3-[4-[2-(dimethylamino)ethylamino]-6-methyl-1,3-diazinan-2-yl]urea.

Molecular Properties

Compound Name1-(3,4-dichlorocyclohexyl)-3-[4-[2-(dimethylamino)ethylamino]-6-methyl-1,3-diazinan-2-yl]urea
PubChem CID140900511
Molecular FormulaC16H32Cl2N6O
Molecular Weight395.38 g/mol
Exact Mass394.20
IUPAC Name1-(3,4-dichlorocyclohexyl)-3-[4-[2-(dimethylamino)ethylamino]-6-methyl-1,3-diazinan-2-yl]urea
SMILESCC1CC(NCCN(C)C)NC(NC(=O)NC2CCC(Cl)C(Cl)C2)N1
InChIInChI=1S/C16H32Cl2N6O/c1-10-8-14(19-6-7-24(2)3)22-15(20-10)23-16(25)21-11-4-5-12(17)13(18)9-11/h10-15,19-20,22H,4-9H2,1-3H3,(H2,21,23,25)
InChIKeySNGBJPWKQPLANX-UHFFFAOYSA-N
XLogP0.79
TPSA80.46 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.38
LogP ≤ 50.79
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-[2-(dimethylamino)ethylamino]-6-methyl-1,3-diazinan-2-yl]urea?
The IUPAC name of 1-(3,4-dichlorocyclohexyl)-3-[4-[2-(dimethylamino)ethylamino]-6-methyl-1,3-diazinan-2-yl]urea (CID 140900511) is 1-(3,4-dichlorocyclohexyl)-3-[4-[2-(dimethylamino)ethylamino]-6-methyl-1,3-diazinan-2-yl]urea.
What is the SMILES notation for 1-(3,4-dichlorocyclohexyl)-3-[4-[2-(dimethylamino)ethylamino]-6-methyl-1,3-diazinan-2-yl]urea?
The canonical SMILES for 1-(3,4-dichlorocyclohexyl)-3-[4-[2-(dimethylamino)ethylamino]-6-methyl-1,3-diazinan-2-yl]urea is CC1CC(NCCN(C)C)NC(NC(=O)NC2CCC(Cl)C(Cl)C2)N1.
What is the InChIKey of 1-(3,4-dichlorocyclohexyl)-3-[4-[2-(dimethylamino)ethylamino]-6-methyl-1,3-diazinan-2-yl]urea?
The InChIKey is SNGBJPWKQPLANX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32Cl2N6O/c1-10-8-14(19-6-7-24(2)3)22-15(20-10)23-16(25)21-11-4-5-12(17)13(18)9-11/h10-15,19-20,22H,4-9H2,1-3H3,(H2,21,23,25).
What are the key properties of 1-(3,4-dichlorocyclohexyl)-3-[4-[2-(dimethylamino)ethylamino]-6-methyl-1,3-diazinan-2-yl]urea?
1-(3,4-dichlorocyclohexyl)-3-[4-[2-(dimethylamino)ethylamino]-6-methyl-1,3-diazinan-2-yl]urea has a molecular weight of 395.38 g/mol, XLogP of 0.79, 6 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-[2-(dimethylamino)ethylamino]-6-methyl-1,3-diazinan-2-yl]urea is sourced from PubChem (CID 140900511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).