1-[4-(4-aminobutylamino)-6-methyl-1,3-diazinan-2-yl]-3-naphthalen-2-ylurea

C20H30N6O — CID 134297433

IUPAC1-[4-(4-aminobutylamino)-6-methyl-1,3-diazinan-2-yl]-3-naphthalen-2-ylurea
SMILESCC1CC(NCCCCN)NC(NC(=O)Nc2ccc3ccccc3c2)N1
InChIInChI=1S/C20H30N6O/c1-14-12-18(22-11-5-4-10-21)25-19(23-14)26-20(27)24-17-9-8-15-6-2-3-7-16(15)13-17/h2-3,6-9,13-14,18-19,22-23,25H,4-5,10-12,21H2,1H3,(H2,24,26,27)
InChIKeyWLMFXQCCCMBYAV-UHFFFAOYSA-N
MW370.50 g/mol
LogP1.87
Rot. Bonds7

About 1-[4-(4-aminobutylamino)-6-methyl-1,3-diazinan-2-yl]-3-naphthalen-2-ylurea

1-[4-(4-aminobutylamino)-6-methyl-1,3-diazinan-2-yl]-3-naphthalen-2-ylurea (PubChem CID 134297433) has the molecular formula C20H30N6O and a molecular weight of 370.50 g/mol. Its IUPAC name is 1-[4-(4-aminobutylamino)-6-methyl-1,3-diazinan-2-yl]-3-naphthalen-2-ylurea.

Molecular Properties

Compound Name1-[4-(4-aminobutylamino)-6-methyl-1,3-diazinan-2-yl]-3-naphthalen-2-ylurea
PubChem CID134297433
Molecular FormulaC20H30N6O
Molecular Weight370.50 g/mol
Exact Mass370.25
IUPAC Name1-[4-(4-aminobutylamino)-6-methyl-1,3-diazinan-2-yl]-3-naphthalen-2-ylurea
SMILESCC1CC(NCCCCN)NC(NC(=O)Nc2ccc3ccccc3c2)N1
InChIInChI=1S/C20H30N6O/c1-14-12-18(22-11-5-4-10-21)25-19(23-14)26-20(27)24-17-9-8-15-6-2-3-7-16(15)13-17/h2-3,6-9,13-14,18-19,22-23,25H,4-5,10-12,21H2,1H3,(H2,24,26,27)
InChIKeyWLMFXQCCCMBYAV-UHFFFAOYSA-N
XLogP1.87
TPSA103.24 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.50
LogP ≤ 51.87
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-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-phenylurea
CID 145147120
1-[4-(2,3-dihydroxypropylamino)-6-methyl-1,3-diazinan-2-yl]-3-naphthalen-2-ylurea
CID 134297430
1-[4-(2-aminoethylamino)-6-methyl-1,3-diazinan-2-yl]-3-(1,2,3,4-tetrahydroisoquinolin-7-yl)urea
CID 134297461
1-(3,4-dimethylphenyl)-3-[4-methyl-6-[2-(methylamino)ethylamino]-1,3-diazinan-2-yl]urea
CID 145146933
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-(3-chloro-4-fluorophenyl)-3-[4-methyl-6-[2-(methylamino)ethylamino]-1,3-diazinan-2-yl]urea
CID 145147169
1-[4-(butylamino)-6-methyl-1,3-diazinan-2-yl]-3-(1,2,3,4-tetrahydroisoquinolin-6-yl)urea
CID 134297482
1-[1-hexyl-6-methyl-4-[2-(methylamino)ethylamino]-1,3-diazinan-2-yl]-3-[7-[[3-[[6-methyl-2-(naphthalen-2-ylcarbamoylamino)-1,3-diazinan-4-yl]amino]propylamino]methyl]naphthalen-2-yl]urea
CID 142295451
N-[3-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-6-methyl-1,3-diazinan-4-yl]amino]propyl]acetamide
CID 145147032
1-[4-[3-(dimethylamino)propylamino]-6-methyl-1,3-diazinan-2-yl]-3-[4-(trifluoromethyl)phenyl]urea
CID 145147122
1-[4-(4-aminobutylamino)-6-methyl-1,3-diazinan-2-yl]-3-(3,4-diethylcyclohexyl)urea
CID 142295452

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-aminobutylamino)-6-methyl-1,3-diazinan-2-yl]-3-naphthalen-2-ylurea?
The IUPAC name of 1-[4-(4-aminobutylamino)-6-methyl-1,3-diazinan-2-yl]-3-naphthalen-2-ylurea (CID 134297433) is 1-[4-(4-aminobutylamino)-6-methyl-1,3-diazinan-2-yl]-3-naphthalen-2-ylurea.
What is the SMILES notation for 1-[4-(4-aminobutylamino)-6-methyl-1,3-diazinan-2-yl]-3-naphthalen-2-ylurea?
The canonical SMILES for 1-[4-(4-aminobutylamino)-6-methyl-1,3-diazinan-2-yl]-3-naphthalen-2-ylurea is CC1CC(NCCCCN)NC(NC(=O)Nc2ccc3ccccc3c2)N1.
What is the InChIKey of 1-[4-(4-aminobutylamino)-6-methyl-1,3-diazinan-2-yl]-3-naphthalen-2-ylurea?
The InChIKey is WLMFXQCCCMBYAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N6O/c1-14-12-18(22-11-5-4-10-21)25-19(23-14)26-20(27)24-17-9-8-15-6-2-3-7-16(15)13-17/h2-3,6-9,13-14,18-19,22-23,25H,4-5,10-12,21H2,1H3,(H2,24,26,27).
What are the key properties of 1-[4-(4-aminobutylamino)-6-methyl-1,3-diazinan-2-yl]-3-naphthalen-2-ylurea?
1-[4-(4-aminobutylamino)-6-methyl-1,3-diazinan-2-yl]-3-naphthalen-2-ylurea has a molecular weight of 370.50 g/mol, XLogP of 1.87, 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-naphthalen-2-ylurea is sourced from PubChem (CID 134297433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).