1-[4-(3-aminopropylamino)-6-methyl-1,3-diazinan-2-yl]-3-phenylurea

C15H26N6O — CID 145147120

IUPAC1-[4-(3-aminopropylamino)-6-methyl-1,3-diazinan-2-yl]-3-phenylurea
SMILESCC1CC(NCCCN)NC(NC(=O)Nc2ccccc2)N1
InChIInChI=1S/C15H26N6O/c1-11-10-13(17-9-5-8-16)20-14(18-11)21-15(22)19-12-6-3-2-4-7-12/h2-4,6-7,11,13-14,17-18,20H,5,8-10,16H2,1H3,(H2,19,21,22)
InChIKeyJZNXLEOGGTYBRF-UHFFFAOYSA-N
MW306.41 g/mol
LogP0.33
Rot. Bonds6

About 1-[4-(3-aminopropylamino)-6-methyl-1,3-diazinan-2-yl]-3-phenylurea

1-[4-(3-aminopropylamino)-6-methyl-1,3-diazinan-2-yl]-3-phenylurea (PubChem CID 145147120) has the molecular formula C15H26N6O and a molecular weight of 306.41 g/mol. Its IUPAC name is 1-[4-(3-aminopropylamino)-6-methyl-1,3-diazinan-2-yl]-3-phenylurea.

Molecular Properties

Compound Name1-[4-(3-aminopropylamino)-6-methyl-1,3-diazinan-2-yl]-3-phenylurea
PubChem CID145147120
Molecular FormulaC15H26N6O
Molecular Weight306.41 g/mol
Exact Mass306.22
IUPAC Name1-[4-(3-aminopropylamino)-6-methyl-1,3-diazinan-2-yl]-3-phenylurea
SMILESCC1CC(NCCCN)NC(NC(=O)Nc2ccccc2)N1
InChIInChI=1S/C15H26N6O/c1-11-10-13(17-9-5-8-16)20-14(18-11)21-15(22)19-12-6-3-2-4-7-12/h2-4,6-7,11,13-14,17-18,20H,5,8-10,16H2,1H3,(H2,19,21,22)
InChIKeyJZNXLEOGGTYBRF-UHFFFAOYSA-N
XLogP0.33
TPSA103.24 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.41
LogP ≤ 50.33
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(4-aminobutylamino)-6-methyl-1,3-diazinan-2-yl]-3-naphthalen-2-ylurea
CID 134297433
1-[4-[(2,2-difluoro-3-hydroxypropyl)amino]-6-methyl-1,3-diazinan-2-yl]-3-phenylurea
CID 145147158
1-[4-methyl-6-[4-(methylamino)butylamino]-1,3-diazinan-2-yl]-3-naphthalen-2-ylurea
CID 134297686
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-[3-(dimethylamino)propylamino]-6-methyl-1,3-diazinan-2-yl]-3-[4-(trifluoromethyl)phenyl]urea
CID 145147122
1-[4-(3-aminopropylamino)-6-methyl-1,3-diazinan-2-yl]-3-(4-tert-butylcyclohexyl)urea
CID 140900524
1-[4-(butylamino)-6-methyl-1,3-diazinan-2-yl]-3-(1,2,3,4-tetrahydroisoquinolin-6-yl)urea
CID 134297482
1-(3-chloro-4-fluorophenyl)-3-[4-methyl-6-[2-(methylamino)ethylamino]-1,3-diazinan-2-yl]urea
CID 145147169
N-[3-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-6-methyl-1,3-diazinan-4-yl]amino]propyl]acetamide
CID 145147032
1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxin-6-yl)-3-[4-(3-aminopropylamino)-6-methyl-1,3-diazinan-2-yl]urea
CID 140900601
1-[4-(4-aminobutylamino)-6-methyl-1,3-diazinan-2-yl]-3-(3,4-diethylcyclohexyl)urea
CID 142295452
1-[4-(2,3-dihydroxypropylamino)-6-methyl-1,3-diazinan-2-yl]-3-naphthalen-2-ylurea
CID 134297430

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-aminopropylamino)-6-methyl-1,3-diazinan-2-yl]-3-phenylurea?
The IUPAC name of 1-[4-(3-aminopropylamino)-6-methyl-1,3-diazinan-2-yl]-3-phenylurea (CID 145147120) is 1-[4-(3-aminopropylamino)-6-methyl-1,3-diazinan-2-yl]-3-phenylurea.
What is the SMILES notation for 1-[4-(3-aminopropylamino)-6-methyl-1,3-diazinan-2-yl]-3-phenylurea?
The canonical SMILES for 1-[4-(3-aminopropylamino)-6-methyl-1,3-diazinan-2-yl]-3-phenylurea is CC1CC(NCCCN)NC(NC(=O)Nc2ccccc2)N1.
What is the InChIKey of 1-[4-(3-aminopropylamino)-6-methyl-1,3-diazinan-2-yl]-3-phenylurea?
The InChIKey is JZNXLEOGGTYBRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N6O/c1-11-10-13(17-9-5-8-16)20-14(18-11)21-15(22)19-12-6-3-2-4-7-12/h2-4,6-7,11,13-14,17-18,20H,5,8-10,16H2,1H3,(H2,19,21,22).
What are the key properties of 1-[4-(3-aminopropylamino)-6-methyl-1,3-diazinan-2-yl]-3-phenylurea?
1-[4-(3-aminopropylamino)-6-methyl-1,3-diazinan-2-yl]-3-phenylurea has a molecular weight of 306.41 g/mol, XLogP of 0.33, 6 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-aminopropylamino)-6-methyl-1,3-diazinan-2-yl]-3-phenylurea is sourced from PubChem (CID 145147120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).