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

C16H29ClFN5O3 — CID 140900441

IUPACmethyl 3-[[2-[(3-chloro-4-fluorocyclohexyl)carbamoylamino]-6-methyl-1,3-diazinan-4-yl]amino]propanoate
SMILESCOC(=O)CCNC1CC(C)NC(NC(=O)NC2CCC(F)C(Cl)C2)N1
InChIInChI=1S/C16H29ClFN5O3/c1-9-7-13(19-6-5-14(24)26-2)22-15(20-9)23-16(25)21-10-3-4-12(18)11(17)8-10/h9-13,15,19-20,22H,3-8H2,1-2H3,(H2,21,23,25)
InChIKeyKUCUKOLJANPGCX-UHFFFAOYSA-N
MW393.89 g/mol
LogP0.52
Rot. Bonds6

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

methyl 3-[[2-[(3-chloro-4-fluorocyclohexyl)carbamoylamino]-6-methyl-1,3-diazinan-4-yl]amino]propanoate (PubChem CID 140900441) has the molecular formula C16H29ClFN5O3 and a molecular weight of 393.89 g/mol. Its IUPAC name is methyl 3-[[2-[(3-chloro-4-fluorocyclohexyl)carbamoylamino]-6-methyl-1,3-diazinan-4-yl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[2-[(3-chloro-4-fluorocyclohexyl)carbamoylamino]-6-methyl-1,3-diazinan-4-yl]amino]propanoate
PubChem CID140900441
Molecular FormulaC16H29ClFN5O3
Molecular Weight393.89 g/mol
Exact Mass393.19
IUPAC Namemethyl 3-[[2-[(3-chloro-4-fluorocyclohexyl)carbamoylamino]-6-methyl-1,3-diazinan-4-yl]amino]propanoate
SMILESCOC(=O)CCNC1CC(C)NC(NC(=O)NC2CCC(F)C(Cl)C2)N1
InChIInChI=1S/C16H29ClFN5O3/c1-9-7-13(19-6-5-14(24)26-2)22-15(20-9)23-16(25)21-10-3-4-12(18)11(17)8-10/h9-13,15,19-20,22H,3-8H2,1-2H3,(H2,21,23,25)
InChIKeyKUCUKOLJANPGCX-UHFFFAOYSA-N
XLogP0.52
TPSA103.52 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.89
LogP ≤ 50.52
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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 methyl 3-[[2-[(3-chloro-4-fluorocyclohexyl)carbamoylamino]-6-methyl-1,3-diazinan-4-yl]amino]propanoate?
The IUPAC name of methyl 3-[[2-[(3-chloro-4-fluorocyclohexyl)carbamoylamino]-6-methyl-1,3-diazinan-4-yl]amino]propanoate (CID 140900441) is methyl 3-[[2-[(3-chloro-4-fluorocyclohexyl)carbamoylamino]-6-methyl-1,3-diazinan-4-yl]amino]propanoate.
What is the SMILES notation for methyl 3-[[2-[(3-chloro-4-fluorocyclohexyl)carbamoylamino]-6-methyl-1,3-diazinan-4-yl]amino]propanoate?
The canonical SMILES for methyl 3-[[2-[(3-chloro-4-fluorocyclohexyl)carbamoylamino]-6-methyl-1,3-diazinan-4-yl]amino]propanoate is COC(=O)CCNC1CC(C)NC(NC(=O)NC2CCC(F)C(Cl)C2)N1.
What is the InChIKey of methyl 3-[[2-[(3-chloro-4-fluorocyclohexyl)carbamoylamino]-6-methyl-1,3-diazinan-4-yl]amino]propanoate?
The InChIKey is KUCUKOLJANPGCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29ClFN5O3/c1-9-7-13(19-6-5-14(24)26-2)22-15(20-9)23-16(25)21-10-3-4-12(18)11(17)8-10/h9-13,15,19-20,22H,3-8H2,1-2H3,(H2,21,23,25).
What are the key properties of methyl 3-[[2-[(3-chloro-4-fluorocyclohexyl)carbamoylamino]-6-methyl-1,3-diazinan-4-yl]amino]propanoate?
methyl 3-[[2-[(3-chloro-4-fluorocyclohexyl)carbamoylamino]-6-methyl-1,3-diazinan-4-yl]amino]propanoate has a molecular weight of 393.89 g/mol, XLogP of 0.52, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[(3-chloro-4-fluorocyclohexyl)carbamoylamino]-6-methyl-1,3-diazinan-4-yl]amino]propanoate is sourced from PubChem (CID 140900441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).