N-[3-[[2-[(3,4-dichlorocyclohexyl)carbamoylamino]-6-methyl-1,3-diazinan-4-yl]amino]propyl]acetamide

C17H32Cl2N6O2 — CID 156677468

IUPACN-[3-[[2-[(3,4-dichlorocyclohexyl)carbamoylamino]-6-methyl-1,3-diazinan-4-yl]amino]propyl]acetamide
SMILESCC(=O)NCCCNC1CC(C)NC(NC(=O)NC2CCC(Cl)C(Cl)C2)N1
InChIInChI=1S/C17H32Cl2N6O2/c1-10-8-15(21-7-3-6-20-11(2)26)24-16(22-10)25-17(27)23-12-4-5-13(18)14(19)9-12/h10,12-16,21-22,24H,3-9H2,1-2H3,(H,20,26)(H2,23,25,27)
InChIKeyXUHNYDGJDXRETJ-UHFFFAOYSA-N
MW423.39 g/mol
LogP0.75
Rot. Bonds7

About N-[3-[[2-[(3,4-dichlorocyclohexyl)carbamoylamino]-6-methyl-1,3-diazinan-4-yl]amino]propyl]acetamide

N-[3-[[2-[(3,4-dichlorocyclohexyl)carbamoylamino]-6-methyl-1,3-diazinan-4-yl]amino]propyl]acetamide (PubChem CID 156677468) has the molecular formula C17H32Cl2N6O2 and a molecular weight of 423.39 g/mol. Its IUPAC name is N-[3-[[2-[(3,4-dichlorocyclohexyl)carbamoylamino]-6-methyl-1,3-diazinan-4-yl]amino]propyl]acetamide.

Molecular Properties

Compound NameN-[3-[[2-[(3,4-dichlorocyclohexyl)carbamoylamino]-6-methyl-1,3-diazinan-4-yl]amino]propyl]acetamide
PubChem CID156677468
Molecular FormulaC17H32Cl2N6O2
Molecular Weight423.39 g/mol
Exact Mass422.20
IUPAC NameN-[3-[[2-[(3,4-dichlorocyclohexyl)carbamoylamino]-6-methyl-1,3-diazinan-4-yl]amino]propyl]acetamide
SMILESCC(=O)NCCCNC1CC(C)NC(NC(=O)NC2CCC(Cl)C(Cl)C2)N1
InChIInChI=1S/C17H32Cl2N6O2/c1-10-8-15(21-7-3-6-20-11(2)26)24-16(22-10)25-17(27)23-12-4-5-13(18)14(19)9-12/h10,12-16,21-22,24H,3-9H2,1-2H3,(H,20,26)(H2,23,25,27)
InChIKeyXUHNYDGJDXRETJ-UHFFFAOYSA-N
XLogP0.75
TPSA106.32 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.39
LogP ≤ 50.75
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze N-[3-[[2-[(3,4-dichlorocyclohexyl)carbamoylamino]-6-methyl-1,3-diazinan-4-yl]amino]propyl]acetamide with MolForge

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Related Compounds

1-(3-Chloro-4-fluorocyclohexyl)-3-[4-methyl-6-[3-(methylamino)propylamino]-1,3-diazinan-2-yl]urea
CID 140900446
1-[4-(4-Aminobutylamino)-6-methyl-1,3-diazinan-2-yl]-3-(3-chloro-4-fluorocyclohexyl)urea
CID 140900547
N-[3-[[2-[(3-chloro-4-fluorocyclohexyl)carbamoylamino]-6-methyl-1,3-diazinan-4-yl]amino]propyl]acetamide
CID 140900584
1-(3,4-Dichlorocyclohexyl)-3-[4-[3-(dimethylamino)propylamino]-5-fluoro-1,3-diazinan-2-yl]urea
CID 153299867
1-(4-Chloro-5-fluoro-1,3-diazinan-2-yl)-3-(3,4-dichlorocyclohexyl)urea
CID 153299904
1-(3,4-Dichlorocyclohexyl)-3-[4-methyl-6-[3-(methylamino)propylamino]-1,3-diazinan-2-yl]urea
CID 140900421
1-(3,4-Dichlorocyclohexyl)-3-[4-methyl-6-(2-pyrrolidin-2-ylethylamino)-1,3-diazinan-2-yl]urea
CID 140900442
3-[[2-[(3,4-Dichlorocyclohexyl)carbamoylamino]-6-methyl-1,3-diazinan-4-yl]amino]propanamide
CID 140900487
1-(3,4-Dichlorocyclohexyl)-3-[4-(4-hydroxybutylamino)-6-methyl-1,3-diazinan-2-yl]urea
CID 140900509
1-(3,4-Dichlorocyclohexyl)-3-[4-[2-(dimethylamino)ethylamino]-6-methyl-1,3-diazinan-2-yl]urea
CID 140900511
1-[4-(4-Aminobutylamino)-6-methyl-1,3-diazinan-2-yl]-3-(3,4-dichlorocyclohexyl)urea
CID 140900527
1-(3,4-Dichlorocyclohexyl)-3-[4-methyl-6-(3-piperidin-2-ylpropylamino)-1,3-diazinan-2-yl]urea
CID 140900568

Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-[(3,4-dichlorocyclohexyl)carbamoylamino]-6-methyl-1,3-diazinan-4-yl]amino]propyl]acetamide?
The IUPAC name of N-[3-[[2-[(3,4-dichlorocyclohexyl)carbamoylamino]-6-methyl-1,3-diazinan-4-yl]amino]propyl]acetamide (CID 156677468) is N-[3-[[2-[(3,4-dichlorocyclohexyl)carbamoylamino]-6-methyl-1,3-diazinan-4-yl]amino]propyl]acetamide.
What is the SMILES notation for N-[3-[[2-[(3,4-dichlorocyclohexyl)carbamoylamino]-6-methyl-1,3-diazinan-4-yl]amino]propyl]acetamide?
The canonical SMILES for N-[3-[[2-[(3,4-dichlorocyclohexyl)carbamoylamino]-6-methyl-1,3-diazinan-4-yl]amino]propyl]acetamide is CC(=O)NCCCNC1CC(C)NC(NC(=O)NC2CCC(Cl)C(Cl)C2)N1.
What is the InChIKey of N-[3-[[2-[(3,4-dichlorocyclohexyl)carbamoylamino]-6-methyl-1,3-diazinan-4-yl]amino]propyl]acetamide?
The InChIKey is XUHNYDGJDXRETJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32Cl2N6O2/c1-10-8-15(21-7-3-6-20-11(2)26)24-16(22-10)25-17(27)23-12-4-5-13(18)14(19)9-12/h10,12-16,21-22,24H,3-9H2,1-2H3,(H,20,26)(H2,23,25,27).
What are the key properties of N-[3-[[2-[(3,4-dichlorocyclohexyl)carbamoylamino]-6-methyl-1,3-diazinan-4-yl]amino]propyl]acetamide?
N-[3-[[2-[(3,4-dichlorocyclohexyl)carbamoylamino]-6-methyl-1,3-diazinan-4-yl]amino]propyl]acetamide has a molecular weight of 423.39 g/mol, XLogP of 0.75, 7 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-[(3,4-dichlorocyclohexyl)carbamoylamino]-6-methyl-1,3-diazinan-4-yl]amino]propyl]acetamide is sourced from PubChem (CID 156677468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).