1-[4-(butylamino)-6-methyl-1,3-diazinan-2-yl]-3-(1,2,3,4-tetrahydroisoquinolin-6-yl)urea

C19H32N6O — CID 134297482

IUPAC1-[4-(butylamino)-6-methyl-1,3-diazinan-2-yl]-3-(1,2,3,4-tetrahydroisoquinolin-6-yl)urea
SMILESCCCCNC1CC(C)NC(NC(=O)Nc2ccc3c(c2)CCNC3)N1
InChIInChI=1S/C19H32N6O/c1-3-4-8-21-17-10-13(2)22-18(24-17)25-19(26)23-16-6-5-15-12-20-9-7-14(15)11-16/h5-6,11,13,17-18,20-22,24H,3-4,7-10,12H2,1-2H3,(H2,23,25,26)
InChIKeyVPHRVQIOQZQQAS-UHFFFAOYSA-N
MW360.51 g/mol
LogP1.42
Rot. Bonds6

About 1-[4-(butylamino)-6-methyl-1,3-diazinan-2-yl]-3-(1,2,3,4-tetrahydroisoquinolin-6-yl)urea

1-[4-(butylamino)-6-methyl-1,3-diazinan-2-yl]-3-(1,2,3,4-tetrahydroisoquinolin-6-yl)urea (PubChem CID 134297482) has the molecular formula C19H32N6O and a molecular weight of 360.51 g/mol. Its IUPAC name is 1-[4-(butylamino)-6-methyl-1,3-diazinan-2-yl]-3-(1,2,3,4-tetrahydroisoquinolin-6-yl)urea.

Molecular Properties

Compound Name1-[4-(butylamino)-6-methyl-1,3-diazinan-2-yl]-3-(1,2,3,4-tetrahydroisoquinolin-6-yl)urea
PubChem CID134297482
Molecular FormulaC19H32N6O
Molecular Weight360.51 g/mol
Exact Mass360.26
IUPAC Name1-[4-(butylamino)-6-methyl-1,3-diazinan-2-yl]-3-(1,2,3,4-tetrahydroisoquinolin-6-yl)urea
SMILESCCCCNC1CC(C)NC(NC(=O)Nc2ccc3c(c2)CCNC3)N1
InChIInChI=1S/C19H32N6O/c1-3-4-8-21-17-10-13(2)22-18(24-17)25-19(26)23-16-6-5-15-12-20-9-7-14(15)11-16/h5-6,11,13,17-18,20-22,24H,3-4,7-10,12H2,1-2H3,(H2,23,25,26)
InChIKeyVPHRVQIOQZQQAS-UHFFFAOYSA-N
XLogP1.42
TPSA89.25 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.51
LogP ≤ 51.42
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[4-(butylamino)-6-methyl-1,3-diazinan-2-yl]-3-(1,2,3,4-tetrahydroisoquinolin-6-yl)urea with MolForge

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Related Compounds

1-[4-(2-aminoethylamino)-6-methyl-1,3-diazinan-2-yl]-3-(1,2,3,4-tetrahydroisoquinolin-7-yl)urea
CID 134297461
2-[7-[[4-(3-aminopropylamino)-6-methyl-1,3-diazinan-2-yl]carbamoylamino]-3,4-dihydro-1H-isoquinolin-2-yl]-N-[3-[[6-methyl-2-(1,2,3,4-tetrahydroisoquinolin-7-ylcarbamoylamino)-1,3-diazinan-4-yl]amino]propyl]acetamide
CID 142295337
1-[4-(3-aminopropylamino)-6-methyl-1,3-diazinan-2-yl]-3-(1-cyclooctyl-1,2,3,4-tetrahydroisoquinolin-6-yl)urea
CID 134297509
1-[4-methyl-6-[4-(methylamino)butylamino]-1,3-diazinan-2-yl]-3-naphthalen-2-ylurea
CID 134297686
1-(3,4-dimethylphenyl)-3-[4-methyl-6-[2-(methylamino)ethylamino]-1,3-diazinan-2-yl]urea
CID 145146933
1-[4-(4-aminobutylamino)-6-methyl-1,3-diazinan-2-yl]-3-naphthalen-2-ylurea
CID 134297433
1-butyl-3-(1,2,3,4-tetrahydroisoquinolin-7-yl)urea
CID 63901957
1-[4-[3-(dimethylamino)propylamino]-6-methyl-1,3-diazinan-2-yl]-3-[4-(trifluoromethyl)phenyl]urea
CID 145147122
N-[3-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-6-methyl-1,3-diazinan-4-yl]amino]propyl]acetamide
CID 145147032
1-(3-chloro-4-fluorophenyl)-3-[4-methyl-6-[2-(methylamino)ethylamino]-1,3-diazinan-2-yl]urea
CID 145147169
N-[3-[[2-[(2-cyclopentyl-2,3-dihydro-1-benzofuran-5-yl)carbamoylamino]-6-methyl-1,3-diazinan-4-yl]amino]propyl]acetamide
CID 134297624
N-[3-[[6-methyl-2-(quinolin-6-ylcarbamoylamino)-1,3-diazinan-4-yl]amino]propyl]acetamide
CID 166712507

Frequently Asked Questions

What is the IUPAC name of 1-[4-(butylamino)-6-methyl-1,3-diazinan-2-yl]-3-(1,2,3,4-tetrahydroisoquinolin-6-yl)urea?
The IUPAC name of 1-[4-(butylamino)-6-methyl-1,3-diazinan-2-yl]-3-(1,2,3,4-tetrahydroisoquinolin-6-yl)urea (CID 134297482) is 1-[4-(butylamino)-6-methyl-1,3-diazinan-2-yl]-3-(1,2,3,4-tetrahydroisoquinolin-6-yl)urea.
What is the SMILES notation for 1-[4-(butylamino)-6-methyl-1,3-diazinan-2-yl]-3-(1,2,3,4-tetrahydroisoquinolin-6-yl)urea?
The canonical SMILES for 1-[4-(butylamino)-6-methyl-1,3-diazinan-2-yl]-3-(1,2,3,4-tetrahydroisoquinolin-6-yl)urea is CCCCNC1CC(C)NC(NC(=O)Nc2ccc3c(c2)CCNC3)N1.
What is the InChIKey of 1-[4-(butylamino)-6-methyl-1,3-diazinan-2-yl]-3-(1,2,3,4-tetrahydroisoquinolin-6-yl)urea?
The InChIKey is VPHRVQIOQZQQAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N6O/c1-3-4-8-21-17-10-13(2)22-18(24-17)25-19(26)23-16-6-5-15-12-20-9-7-14(15)11-16/h5-6,11,13,17-18,20-22,24H,3-4,7-10,12H2,1-2H3,(H2,23,25,26).
What are the key properties of 1-[4-(butylamino)-6-methyl-1,3-diazinan-2-yl]-3-(1,2,3,4-tetrahydroisoquinolin-6-yl)urea?
1-[4-(butylamino)-6-methyl-1,3-diazinan-2-yl]-3-(1,2,3,4-tetrahydroisoquinolin-6-yl)urea has a molecular weight of 360.51 g/mol, XLogP of 1.42, 6 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(butylamino)-6-methyl-1,3-diazinan-2-yl]-3-(1,2,3,4-tetrahydroisoquinolin-6-yl)urea is sourced from PubChem (CID 134297482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).