N-[2-[[2-[(3-chloro-4-fluorocyclohexyl)carbamoylamino]-6-methyl-1,3-diazinan-4-yl]amino]ethyl]-N-dimethylboronamidic acid

C16H33BClFN6O2 — CID 140900521

IUPACN-[2-[[2-[(3-chloro-4-fluorocyclohexyl)carbamoylamino]-6-methyl-1,3-diazinan-4-yl]amino]ethyl]-N-dimethylboronamidic acid
SMILESCB(O)N(C)CCNC1CC(C)NC(NC(=O)NC2CCC(F)C(Cl)C2)N1
InChIInChI=1S/C16H33BClFN6O2/c1-10-8-14(20-6-7-25(3)17(2)27)23-15(21-10)24-16(26)22-11-4-5-13(19)12(18)9-11/h10-15,20-21,23,27H,4-9H2,1-3H3,(H2,22,24,26)
InChIKeyNBTPUYFUTIVMIC-UHFFFAOYSA-N
MW406.74 g/mol
LogP-0.00
Rot. Bonds7

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

N-[2-[[2-[(3-chloro-4-fluorocyclohexyl)carbamoylamino]-6-methyl-1,3-diazinan-4-yl]amino]ethyl]-N-dimethylboronamidic acid (PubChem CID 140900521) has the molecular formula C16H33BClFN6O2 and a molecular weight of 406.74 g/mol. Its IUPAC name is N-[2-[[2-[(3-chloro-4-fluorocyclohexyl)carbamoylamino]-6-methyl-1,3-diazinan-4-yl]amino]ethyl]-N-dimethylboronamidic acid.

Molecular Properties

Compound NameN-[2-[[2-[(3-chloro-4-fluorocyclohexyl)carbamoylamino]-6-methyl-1,3-diazinan-4-yl]amino]ethyl]-N-dimethylboronamidic acid
PubChem CID140900521
Molecular FormulaC16H33BClFN6O2
Molecular Weight406.74 g/mol
Exact Mass406.24
IUPAC NameN-[2-[[2-[(3-chloro-4-fluorocyclohexyl)carbamoylamino]-6-methyl-1,3-diazinan-4-yl]amino]ethyl]-N-dimethylboronamidic acid
SMILESCB(O)N(C)CCNC1CC(C)NC(NC(=O)NC2CCC(F)C(Cl)C2)N1
InChIInChI=1S/C16H33BClFN6O2/c1-10-8-14(20-6-7-25(3)17(2)27)23-15(21-10)24-16(26)22-11-4-5-13(19)12(18)9-11/h10-15,20-21,23,27H,4-9H2,1-3H3,(H2,22,24,26)
InChIKeyNBTPUYFUTIVMIC-UHFFFAOYSA-N
XLogP-0.00
TPSA100.69 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.74
LogP ≤ 5-0.00
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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
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
N-[3-[[2-[(3-chloro-4-fluorocyclohexyl)carbamoylamino]-6-methyl-1,3-diazinan-4-yl]amino]propyl]acetamide
CID 140900584

Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-[(3-chloro-4-fluorocyclohexyl)carbamoylamino]-6-methyl-1,3-diazinan-4-yl]amino]ethyl]-N-dimethylboronamidic acid?
The IUPAC name of N-[2-[[2-[(3-chloro-4-fluorocyclohexyl)carbamoylamino]-6-methyl-1,3-diazinan-4-yl]amino]ethyl]-N-dimethylboronamidic acid (CID 140900521) is N-[2-[[2-[(3-chloro-4-fluorocyclohexyl)carbamoylamino]-6-methyl-1,3-diazinan-4-yl]amino]ethyl]-N-dimethylboronamidic acid.
What is the SMILES notation for N-[2-[[2-[(3-chloro-4-fluorocyclohexyl)carbamoylamino]-6-methyl-1,3-diazinan-4-yl]amino]ethyl]-N-dimethylboronamidic acid?
The canonical SMILES for N-[2-[[2-[(3-chloro-4-fluorocyclohexyl)carbamoylamino]-6-methyl-1,3-diazinan-4-yl]amino]ethyl]-N-dimethylboronamidic acid is CB(O)N(C)CCNC1CC(C)NC(NC(=O)NC2CCC(F)C(Cl)C2)N1.
What is the InChIKey of N-[2-[[2-[(3-chloro-4-fluorocyclohexyl)carbamoylamino]-6-methyl-1,3-diazinan-4-yl]amino]ethyl]-N-dimethylboronamidic acid?
The InChIKey is NBTPUYFUTIVMIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H33BClFN6O2/c1-10-8-14(20-6-7-25(3)17(2)27)23-15(21-10)24-16(26)22-11-4-5-13(19)12(18)9-11/h10-15,20-21,23,27H,4-9H2,1-3H3,(H2,22,24,26).
What are the key properties of N-[2-[[2-[(3-chloro-4-fluorocyclohexyl)carbamoylamino]-6-methyl-1,3-diazinan-4-yl]amino]ethyl]-N-dimethylboronamidic acid?
N-[2-[[2-[(3-chloro-4-fluorocyclohexyl)carbamoylamino]-6-methyl-1,3-diazinan-4-yl]amino]ethyl]-N-dimethylboronamidic acid has a molecular weight of 406.74 g/mol, XLogP of -0.00, 7 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[2-[(3-chloro-4-fluorocyclohexyl)carbamoylamino]-6-methyl-1,3-diazinan-4-yl]amino]ethyl]-N-dimethylboronamidic acid is sourced from PubChem (CID 140900521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).