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

C17H32Cl2N6O2 — CID 140900606

IUPAC1-(3,4-dichlorocyclohexyl)-3-[4-methyl-6-[(3-oxobutylamino)methylamino]-1,3-diazinan-2-yl]urea
SMILESCC(=O)CCNCNC1CC(C)NC(NC(=O)NC2CCC(Cl)C(Cl)C2)N1
InChIInChI=1S/C17H32Cl2N6O2/c1-10-7-15(21-9-20-6-5-11(2)26)24-16(22-10)25-17(27)23-12-3-4-13(18)14(19)8-12/h10,12-16,20-22,24H,3-9H2,1-2H3,(H2,23,25,27)
InChIKeySPLSVIOTWDHCRL-UHFFFAOYSA-N
MW423.39 g/mol
LogP0.75
Rot. Bonds8

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

1-(3,4-dichlorocyclohexyl)-3-[4-methyl-6-[(3-oxobutylamino)methylamino]-1,3-diazinan-2-yl]urea (PubChem CID 140900606) has the molecular formula C17H32Cl2N6O2 and a molecular weight of 423.39 g/mol. Its IUPAC name is 1-(3,4-dichlorocyclohexyl)-3-[4-methyl-6-[(3-oxobutylamino)methylamino]-1,3-diazinan-2-yl]urea.

Molecular Properties

Compound Name1-(3,4-dichlorocyclohexyl)-3-[4-methyl-6-[(3-oxobutylamino)methylamino]-1,3-diazinan-2-yl]urea
PubChem CID140900606
Molecular FormulaC17H32Cl2N6O2
Molecular Weight423.39 g/mol
Exact Mass422.20
IUPAC Name1-(3,4-dichlorocyclohexyl)-3-[4-methyl-6-[(3-oxobutylamino)methylamino]-1,3-diazinan-2-yl]urea
SMILESCC(=O)CCNCNC1CC(C)NC(NC(=O)NC2CCC(Cl)C(Cl)C2)N1
InChIInChI=1S/C17H32Cl2N6O2/c1-10-7-15(21-9-20-6-5-11(2)26)24-16(22-10)25-17(27)23-12-3-4-13(18)14(19)8-12/h10,12-16,20-22,24H,3-9H2,1-2H3,(H2,23,25,27)
InChIKeySPLSVIOTWDHCRL-UHFFFAOYSA-N
XLogP0.75
TPSA106.32 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.39
LogP ≤ 50.75
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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-oxobutylamino)methylamino]-1,3-diazinan-2-yl]urea?
The IUPAC name of 1-(3,4-dichlorocyclohexyl)-3-[4-methyl-6-[(3-oxobutylamino)methylamino]-1,3-diazinan-2-yl]urea (CID 140900606) is 1-(3,4-dichlorocyclohexyl)-3-[4-methyl-6-[(3-oxobutylamino)methylamino]-1,3-diazinan-2-yl]urea.
What is the SMILES notation for 1-(3,4-dichlorocyclohexyl)-3-[4-methyl-6-[(3-oxobutylamino)methylamino]-1,3-diazinan-2-yl]urea?
The canonical SMILES for 1-(3,4-dichlorocyclohexyl)-3-[4-methyl-6-[(3-oxobutylamino)methylamino]-1,3-diazinan-2-yl]urea is CC(=O)CCNCNC1CC(C)NC(NC(=O)NC2CCC(Cl)C(Cl)C2)N1.
What is the InChIKey of 1-(3,4-dichlorocyclohexyl)-3-[4-methyl-6-[(3-oxobutylamino)methylamino]-1,3-diazinan-2-yl]urea?
The InChIKey is SPLSVIOTWDHCRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32Cl2N6O2/c1-10-7-15(21-9-20-6-5-11(2)26)24-16(22-10)25-17(27)23-12-3-4-13(18)14(19)8-12/h10,12-16,20-22,24H,3-9H2,1-2H3,(H2,23,25,27).
What are the key properties of 1-(3,4-dichlorocyclohexyl)-3-[4-methyl-6-[(3-oxobutylamino)methylamino]-1,3-diazinan-2-yl]urea?
1-(3,4-dichlorocyclohexyl)-3-[4-methyl-6-[(3-oxobutylamino)methylamino]-1,3-diazinan-2-yl]urea has a molecular weight of 423.39 g/mol, XLogP of 0.75, 8 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorocyclohexyl)-3-[4-methyl-6-[(3-oxobutylamino)methylamino]-1,3-diazinan-2-yl]urea is sourced from PubChem (CID 140900606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).