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

C17H32ClFN6O2 — CID 140900584

IUPACN-[3-[[2-[(3-chloro-4-fluorocyclohexyl)carbamoylamino]-6-methyl-1,3-diazinan-4-yl]amino]propyl]acetamide
SMILESCC(=O)NCCCNC1CC(C)NC(NC(=O)NC2CCC(F)C(Cl)C2)N1
InChIInChI=1S/C17H32ClFN6O2/c1-10-8-15(21-7-3-6-20-11(2)26)24-16(22-10)25-17(27)23-12-4-5-14(19)13(18)9-12/h10,12-16,21-22,24H,3-9H2,1-2H3,(H,20,26)(H2,23,25,27)
InChIKeyPJILAVMZEFYPKV-UHFFFAOYSA-N
MW406.93 g/mol
LogP0.48
Rot. Bonds7

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

N-[3-[[2-[(3-chloro-4-fluorocyclohexyl)carbamoylamino]-6-methyl-1,3-diazinan-4-yl]amino]propyl]acetamide (PubChem CID 140900584) has the molecular formula C17H32ClFN6O2 and a molecular weight of 406.93 g/mol. Its IUPAC name is N-[3-[[2-[(3-chloro-4-fluorocyclohexyl)carbamoylamino]-6-methyl-1,3-diazinan-4-yl]amino]propyl]acetamide.

Molecular Properties

Compound NameN-[3-[[2-[(3-chloro-4-fluorocyclohexyl)carbamoylamino]-6-methyl-1,3-diazinan-4-yl]amino]propyl]acetamide
PubChem CID140900584
Molecular FormulaC17H32ClFN6O2
Molecular Weight406.93 g/mol
Exact Mass406.23
IUPAC NameN-[3-[[2-[(3-chloro-4-fluorocyclohexyl)carbamoylamino]-6-methyl-1,3-diazinan-4-yl]amino]propyl]acetamide
SMILESCC(=O)NCCCNC1CC(C)NC(NC(=O)NC2CCC(F)C(Cl)C2)N1
InChIInChI=1S/C17H32ClFN6O2/c1-10-8-15(21-7-3-6-20-11(2)26)24-16(22-10)25-17(27)23-12-4-5-14(19)13(18)9-12/h10,12-16,21-22,24H,3-9H2,1-2H3,(H,20,26)(H2,23,25,27)
InChIKeyPJILAVMZEFYPKV-UHFFFAOYSA-N
XLogP0.48
TPSA106.32 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.93
LogP ≤ 50.48
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'}

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Related Compounds

Methyl 3-[[2-[(3-chloro-4-fluorocyclohexyl)carbamoylamino]-6-methyl-1,3-diazinan-4-yl]amino]propanoate
CID 140900441
1-(3-Chloro-4-fluorocyclohexyl)-3-[4-methyl-6-[3-(methylamino)propylamino]-1,3-diazinan-2-yl]urea
CID 140900446
1-(3-Chloro-4-fluorocyclohexyl)-3-[4-(4-hydroxybutylamino)-6-methyl-1,3-diazinan-2-yl]urea
CID 140900471
N-[2-[[2-[(3-chloro-4-fluorocyclohexyl)carbamoylamino]-6-methyl-1,3-diazinan-4-yl]amino]ethyl]-N-dimethylboronamidic acid
CID 140900521
1-(3-Chloro-4-fluorocyclohexyl)-3-(4-chloro-6-methyl-1,3-diazinan-2-yl)urea
CID 140900545
1-[4-(4-Aminobutylamino)-6-methyl-1,3-diazinan-2-yl]-3-(3-chloro-4-fluorocyclohexyl)urea
CID 140900547
1-(3-Chloro-4-fluorocyclohexyl)-3-[4-methyl-6-(propylamino)-1,3-diazinan-2-yl]urea
CID 140900553
1-(3-Chloro-4-fluorocyclohexyl)-3-[4-[2-(dimethylamino)ethylamino]-6-methyl-1,3-diazinan-2-yl]urea
CID 140900577
1-[4-(2-Aminoethylamino)-6-methyl-1,3-diazinan-2-yl]-3-(3-chloro-4-fluorocyclohexyl)urea
CID 140900579
1-(3,4-Dichlorocyclohexyl)-3-[4-[3-(dimethylamino)propylamino]-5-fluoro-1,3-diazinan-2-yl]urea
CID 153299867
1-(3,4-Dichlorocyclohexyl)-3-[4-methyl-6-[3-(methylamino)propylamino]-1,3-diazinan-2-yl]urea
CID 140900421
3-[[2-[(3,4-Dichlorocyclohexyl)carbamoylamino]-6-methyl-1,3-diazinan-4-yl]amino]propanamide
CID 140900487

Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-[(3-chloro-4-fluorocyclohexyl)carbamoylamino]-6-methyl-1,3-diazinan-4-yl]amino]propyl]acetamide?
The IUPAC name of N-[3-[[2-[(3-chloro-4-fluorocyclohexyl)carbamoylamino]-6-methyl-1,3-diazinan-4-yl]amino]propyl]acetamide (CID 140900584) is N-[3-[[2-[(3-chloro-4-fluorocyclohexyl)carbamoylamino]-6-methyl-1,3-diazinan-4-yl]amino]propyl]acetamide.
What is the SMILES notation for N-[3-[[2-[(3-chloro-4-fluorocyclohexyl)carbamoylamino]-6-methyl-1,3-diazinan-4-yl]amino]propyl]acetamide?
The canonical SMILES for N-[3-[[2-[(3-chloro-4-fluorocyclohexyl)carbamoylamino]-6-methyl-1,3-diazinan-4-yl]amino]propyl]acetamide is CC(=O)NCCCNC1CC(C)NC(NC(=O)NC2CCC(F)C(Cl)C2)N1.
What is the InChIKey of N-[3-[[2-[(3-chloro-4-fluorocyclohexyl)carbamoylamino]-6-methyl-1,3-diazinan-4-yl]amino]propyl]acetamide?
The InChIKey is PJILAVMZEFYPKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32ClFN6O2/c1-10-8-15(21-7-3-6-20-11(2)26)24-16(22-10)25-17(27)23-12-4-5-14(19)13(18)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-chloro-4-fluorocyclohexyl)carbamoylamino]-6-methyl-1,3-diazinan-4-yl]amino]propyl]acetamide?
N-[3-[[2-[(3-chloro-4-fluorocyclohexyl)carbamoylamino]-6-methyl-1,3-diazinan-4-yl]amino]propyl]acetamide has a molecular weight of 406.93 g/mol, XLogP of 0.48, 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-chloro-4-fluorocyclohexyl)carbamoylamino]-6-methyl-1,3-diazinan-4-yl]amino]propyl]acetamide is sourced from PubChem (CID 140900584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).