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

C14H28Cl2N6O — CID 140900589

IUPAC1-[4-(2-aminoethylamino)-6-methyl-1,3-diazinan-2-yl]-3-(3,4-dichlorocyclohexyl)urea
SMILESCC1CC(NCCN)NC(NC(=O)NC2CCC(Cl)C(Cl)C2)N1
InChIInChI=1S/C14H28Cl2N6O/c1-8-6-12(18-5-4-17)21-13(19-8)22-14(23)20-9-2-3-10(15)11(16)7-9/h8-13,18-19,21H,2-7,17H2,1H3,(H2,20,22,23)
InChIKeyNUABHQJCDVHVPA-UHFFFAOYSA-N
MW367.33 g/mol
LogP0.18
Rot. Bonds5

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

1-[4-(2-aminoethylamino)-6-methyl-1,3-diazinan-2-yl]-3-(3,4-dichlorocyclohexyl)urea (PubChem CID 140900589) has the molecular formula C14H28Cl2N6O and a molecular weight of 367.33 g/mol. Its IUPAC name is 1-[4-(2-aminoethylamino)-6-methyl-1,3-diazinan-2-yl]-3-(3,4-dichlorocyclohexyl)urea.

Molecular Properties

Compound Name1-[4-(2-aminoethylamino)-6-methyl-1,3-diazinan-2-yl]-3-(3,4-dichlorocyclohexyl)urea
PubChem CID140900589
Molecular FormulaC14H28Cl2N6O
Molecular Weight367.33 g/mol
Exact Mass366.17
IUPAC Name1-[4-(2-aminoethylamino)-6-methyl-1,3-diazinan-2-yl]-3-(3,4-dichlorocyclohexyl)urea
SMILESCC1CC(NCCN)NC(NC(=O)NC2CCC(Cl)C(Cl)C2)N1
InChIInChI=1S/C14H28Cl2N6O/c1-8-6-12(18-5-4-17)21-13(19-8)22-14(23)20-9-2-3-10(15)11(16)7-9/h8-13,18-19,21H,2-7,17H2,1H3,(H2,20,22,23)
InChIKeyNUABHQJCDVHVPA-UHFFFAOYSA-N
XLogP0.18
TPSA103.24 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.33
LogP ≤ 50.18
H-Bond Donors ≤ 56
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-[4-(2-aminoethylamino)-6-methyl-1,3-diazinan-2-yl]-3-(3,4-dichlorocyclohexyl)urea?
The IUPAC name of 1-[4-(2-aminoethylamino)-6-methyl-1,3-diazinan-2-yl]-3-(3,4-dichlorocyclohexyl)urea (CID 140900589) is 1-[4-(2-aminoethylamino)-6-methyl-1,3-diazinan-2-yl]-3-(3,4-dichlorocyclohexyl)urea.
What is the SMILES notation for 1-[4-(2-aminoethylamino)-6-methyl-1,3-diazinan-2-yl]-3-(3,4-dichlorocyclohexyl)urea?
The canonical SMILES for 1-[4-(2-aminoethylamino)-6-methyl-1,3-diazinan-2-yl]-3-(3,4-dichlorocyclohexyl)urea is CC1CC(NCCN)NC(NC(=O)NC2CCC(Cl)C(Cl)C2)N1.
What is the InChIKey of 1-[4-(2-aminoethylamino)-6-methyl-1,3-diazinan-2-yl]-3-(3,4-dichlorocyclohexyl)urea?
The InChIKey is NUABHQJCDVHVPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28Cl2N6O/c1-8-6-12(18-5-4-17)21-13(19-8)22-14(23)20-9-2-3-10(15)11(16)7-9/h8-13,18-19,21H,2-7,17H2,1H3,(H2,20,22,23).
What are the key properties of 1-[4-(2-aminoethylamino)-6-methyl-1,3-diazinan-2-yl]-3-(3,4-dichlorocyclohexyl)urea?
1-[4-(2-aminoethylamino)-6-methyl-1,3-diazinan-2-yl]-3-(3,4-dichlorocyclohexyl)urea has a molecular weight of 367.33 g/mol, XLogP of 0.18, 5 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-aminoethylamino)-6-methyl-1,3-diazinan-2-yl]-3-(3,4-dichlorocyclohexyl)urea is sourced from PubChem (CID 140900589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).