1-[4-(4-aminobutylamino)-6-methyl-1,3-diazinan-2-yl]-3-[4-(trifluoromethyl)cyclohexyl]urea

C17H33F3N6O — CID 140900472

IUPAC1-[4-(4-aminobutylamino)-6-methyl-1,3-diazinan-2-yl]-3-[4-(trifluoromethyl)cyclohexyl]urea
SMILESCC1CC(NCCCCN)NC(NC(=O)NC2CCC(C(F)(F)F)CC2)N1
InChIInChI=1S/C17H33F3N6O/c1-11-10-14(22-9-3-2-8-21)25-15(23-11)26-16(27)24-13-6-4-12(5-7-13)17(18,19)20/h11-15,22-23,25H,2-10,21H2,1H3,(H2,24,26,27)
InChIKeyIOPFQKKJHLMTOC-UHFFFAOYSA-N
MW394.49 g/mol
LogP1.32
Rot. Bonds7

About 1-[4-(4-aminobutylamino)-6-methyl-1,3-diazinan-2-yl]-3-[4-(trifluoromethyl)cyclohexyl]urea

1-[4-(4-aminobutylamino)-6-methyl-1,3-diazinan-2-yl]-3-[4-(trifluoromethyl)cyclohexyl]urea (PubChem CID 140900472) has the molecular formula C17H33F3N6O and a molecular weight of 394.49 g/mol. Its IUPAC name is 1-[4-(4-aminobutylamino)-6-methyl-1,3-diazinan-2-yl]-3-[4-(trifluoromethyl)cyclohexyl]urea.

Molecular Properties

Compound Name1-[4-(4-aminobutylamino)-6-methyl-1,3-diazinan-2-yl]-3-[4-(trifluoromethyl)cyclohexyl]urea
PubChem CID140900472
Molecular FormulaC17H33F3N6O
Molecular Weight394.49 g/mol
Exact Mass394.27
IUPAC Name1-[4-(4-aminobutylamino)-6-methyl-1,3-diazinan-2-yl]-3-[4-(trifluoromethyl)cyclohexyl]urea
SMILESCC1CC(NCCCCN)NC(NC(=O)NC2CCC(C(F)(F)F)CC2)N1
InChIInChI=1S/C17H33F3N6O/c1-11-10-14(22-9-3-2-8-21)25-15(23-11)26-16(27)24-13-6-4-12(5-7-13)17(18,19)20/h11-15,22-23,25H,2-10,21H2,1H3,(H2,24,26,27)
InChIKeyIOPFQKKJHLMTOC-UHFFFAOYSA-N
XLogP1.32
TPSA103.24 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.49
LogP ≤ 51.32
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[4-(4-aminobutylamino)-6-methyl-1,3-diazinan-2-yl]-3-[4-(trifluoromethyl)cyclohexyl]urea with MolForge

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Related Compounds

US20240262804, Example 14
CID 172430221
US20240262804, Example 15
CID 172430222
US20240262804, Example 16
CID 172430223
US20240262804, Example 18
CID 172430224
US20240262804, Example 52
CID 172430242
US20240262804, Example 55
CID 172430244
US20240262804, Example 66
CID 172430250
US20240262804, Example 300
CID 172430426
1-Methyl-3-(4-methylcyclohexyl)-1-[2-[methyl-(1-methylpiperidin-4-yl)amino]ethyl]urea
CID 56827100
N-[(2S)-1-(4,4-difluorocyclohexyl)-3-(methylamino)propan-2-yl]piperidine-1-carboxamide
CID 69469604
2-[(2S)-1-(4,4-difluorocyclohexyl)-3-(methylamino)propan-2-yl]piperidine-1-carboxamide
CID 69469607
2-[1-(4,4-Difluorocyclohexyl)-3-(methylamino)propan-2-yl]piperidine-1-carboxamide
CID 69469624

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-aminobutylamino)-6-methyl-1,3-diazinan-2-yl]-3-[4-(trifluoromethyl)cyclohexyl]urea?
The IUPAC name of 1-[4-(4-aminobutylamino)-6-methyl-1,3-diazinan-2-yl]-3-[4-(trifluoromethyl)cyclohexyl]urea (CID 140900472) is 1-[4-(4-aminobutylamino)-6-methyl-1,3-diazinan-2-yl]-3-[4-(trifluoromethyl)cyclohexyl]urea.
What is the SMILES notation for 1-[4-(4-aminobutylamino)-6-methyl-1,3-diazinan-2-yl]-3-[4-(trifluoromethyl)cyclohexyl]urea?
The canonical SMILES for 1-[4-(4-aminobutylamino)-6-methyl-1,3-diazinan-2-yl]-3-[4-(trifluoromethyl)cyclohexyl]urea is CC1CC(NCCCCN)NC(NC(=O)NC2CCC(C(F)(F)F)CC2)N1.
What is the InChIKey of 1-[4-(4-aminobutylamino)-6-methyl-1,3-diazinan-2-yl]-3-[4-(trifluoromethyl)cyclohexyl]urea?
The InChIKey is IOPFQKKJHLMTOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33F3N6O/c1-11-10-14(22-9-3-2-8-21)25-15(23-11)26-16(27)24-13-6-4-12(5-7-13)17(18,19)20/h11-15,22-23,25H,2-10,21H2,1H3,(H2,24,26,27).
What are the key properties of 1-[4-(4-aminobutylamino)-6-methyl-1,3-diazinan-2-yl]-3-[4-(trifluoromethyl)cyclohexyl]urea?
1-[4-(4-aminobutylamino)-6-methyl-1,3-diazinan-2-yl]-3-[4-(trifluoromethyl)cyclohexyl]urea has a molecular weight of 394.49 g/mol, XLogP of 1.32, 7 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-aminobutylamino)-6-methyl-1,3-diazinan-2-yl]-3-[4-(trifluoromethyl)cyclohexyl]urea is sourced from PubChem (CID 140900472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).