1-(3-chloro-4-fluorocyclohexyl)-3-[4-(4-hydroxybutylamino)-6-methyl-1,3-diazinan-2-yl]urea

C16H31ClFN5O2 — CID 140900471

IUPAC1-(3-chloro-4-fluorocyclohexyl)-3-[4-(4-hydroxybutylamino)-6-methyl-1,3-diazinan-2-yl]urea
SMILESCC1CC(NCCCCO)NC(NC(=O)NC2CCC(F)C(Cl)C2)N1
InChIInChI=1S/C16H31ClFN5O2/c1-10-8-14(19-6-2-3-7-24)22-15(20-10)23-16(25)21-11-4-5-13(18)12(17)9-11/h10-15,19-20,22,24H,2-9H2,1H3,(H2,21,23,25)
InChIKeyIGRVLMPFGOFGAO-UHFFFAOYSA-N
MW379.91 g/mol
LogP0.73
Rot. Bonds7

About 1-(3-chloro-4-fluorocyclohexyl)-3-[4-(4-hydroxybutylamino)-6-methyl-1,3-diazinan-2-yl]urea

1-(3-chloro-4-fluorocyclohexyl)-3-[4-(4-hydroxybutylamino)-6-methyl-1,3-diazinan-2-yl]urea (PubChem CID 140900471) has the molecular formula C16H31ClFN5O2 and a molecular weight of 379.91 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorocyclohexyl)-3-[4-(4-hydroxybutylamino)-6-methyl-1,3-diazinan-2-yl]urea.

Molecular Properties

Compound Name1-(3-chloro-4-fluorocyclohexyl)-3-[4-(4-hydroxybutylamino)-6-methyl-1,3-diazinan-2-yl]urea
PubChem CID140900471
Molecular FormulaC16H31ClFN5O2
Molecular Weight379.91 g/mol
Exact Mass379.22
IUPAC Name1-(3-chloro-4-fluorocyclohexyl)-3-[4-(4-hydroxybutylamino)-6-methyl-1,3-diazinan-2-yl]urea
SMILESCC1CC(NCCCCO)NC(NC(=O)NC2CCC(F)C(Cl)C2)N1
InChIInChI=1S/C16H31ClFN5O2/c1-10-8-14(19-6-2-3-7-24)22-15(20-10)23-16(25)21-11-4-5-13(18)12(17)9-11/h10-15,19-20,22,24H,2-9H2,1H3,(H2,21,23,25)
InChIKeyIGRVLMPFGOFGAO-UHFFFAOYSA-N
XLogP0.73
TPSA97.45 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.91
LogP ≤ 50.73
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 1-(3-chloro-4-fluorocyclohexyl)-3-[4-(4-hydroxybutylamino)-6-methyl-1,3-diazinan-2-yl]urea with MolForge

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Related Compounds

1-(3-Chloro-4-fluorocyclohexyl)-3-[4-(2-hydroxypropylamino)-6-methyl-1,3-diazinan-2-yl]urea
CID 140900556
1-(3-Chloro-4-fluorocyclohexyl)-3-[4-(2-hydroxyethylamino)-6-methyl-1,3-diazinan-2-yl]urea
CID 140900571
N-[3-[[2-[(3-chloro-4-fluorocyclohexyl)carbamoylamino]-6-methyl-1,3-diazinan-4-yl]amino]propyl]acetamide
CID 140900584
1-(3-Chloro-4-fluorocyclohexyl)-3-[4-[2-(2-hydroxyethoxy)ethylamino]-6-methyl-1,3-diazinan-2-yl]urea
CID 140900605
1-[4-Chloro-3-(trifluoromethyl)cyclohexyl]-3-[4-(4-hydroxybutylamino)-6-methyl-1,3-diazinan-2-yl]urea
CID 140900630
1-(3,4-Dichlorocyclohexyl)-3-[4-(4-hydroxybutylamino)-6-methyl-1,3-diazinan-2-yl]urea
CID 140900509

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorocyclohexyl)-3-[4-(4-hydroxybutylamino)-6-methyl-1,3-diazinan-2-yl]urea?
The IUPAC name of 1-(3-chloro-4-fluorocyclohexyl)-3-[4-(4-hydroxybutylamino)-6-methyl-1,3-diazinan-2-yl]urea (CID 140900471) is 1-(3-chloro-4-fluorocyclohexyl)-3-[4-(4-hydroxybutylamino)-6-methyl-1,3-diazinan-2-yl]urea.
What is the SMILES notation for 1-(3-chloro-4-fluorocyclohexyl)-3-[4-(4-hydroxybutylamino)-6-methyl-1,3-diazinan-2-yl]urea?
The canonical SMILES for 1-(3-chloro-4-fluorocyclohexyl)-3-[4-(4-hydroxybutylamino)-6-methyl-1,3-diazinan-2-yl]urea is CC1CC(NCCCCO)NC(NC(=O)NC2CCC(F)C(Cl)C2)N1.
What is the InChIKey of 1-(3-chloro-4-fluorocyclohexyl)-3-[4-(4-hydroxybutylamino)-6-methyl-1,3-diazinan-2-yl]urea?
The InChIKey is IGRVLMPFGOFGAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31ClFN5O2/c1-10-8-14(19-6-2-3-7-24)22-15(20-10)23-16(25)21-11-4-5-13(18)12(17)9-11/h10-15,19-20,22,24H,2-9H2,1H3,(H2,21,23,25).
What are the key properties of 1-(3-chloro-4-fluorocyclohexyl)-3-[4-(4-hydroxybutylamino)-6-methyl-1,3-diazinan-2-yl]urea?
1-(3-chloro-4-fluorocyclohexyl)-3-[4-(4-hydroxybutylamino)-6-methyl-1,3-diazinan-2-yl]urea has a molecular weight of 379.91 g/mol, XLogP of 0.73, 7 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorocyclohexyl)-3-[4-(4-hydroxybutylamino)-6-methyl-1,3-diazinan-2-yl]urea is sourced from PubChem (CID 140900471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).