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

C16H34N6O2 — CID 140900596

IUPAC1-[4-(3-aminopropylamino)-6-methyl-1,3-diazinan-2-yl]-3-(3-methoxycyclohexyl)urea
SMILESCOC1CCCC(NC(=O)NC2NC(C)CC(NCCCN)N2)C1
InChIInChI=1S/C16H34N6O2/c1-11-9-14(18-8-4-7-17)21-15(19-11)22-16(23)20-12-5-3-6-13(10-12)24-2/h11-15,18-19,21H,3-10,17H2,1-2H3,(H2,20,22,23)
InChIKeyRGBDRNHYRXDSLP-UHFFFAOYSA-N
MW342.49 g/mol
LogP-0.24
Rot. Bonds7

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

1-[4-(3-aminopropylamino)-6-methyl-1,3-diazinan-2-yl]-3-(3-methoxycyclohexyl)urea (PubChem CID 140900596) has the molecular formula C16H34N6O2 and a molecular weight of 342.49 g/mol. Its IUPAC name is 1-[4-(3-aminopropylamino)-6-methyl-1,3-diazinan-2-yl]-3-(3-methoxycyclohexyl)urea.

Molecular Properties

Compound Name1-[4-(3-aminopropylamino)-6-methyl-1,3-diazinan-2-yl]-3-(3-methoxycyclohexyl)urea
PubChem CID140900596
Molecular FormulaC16H34N6O2
Molecular Weight342.49 g/mol
Exact Mass342.27
IUPAC Name1-[4-(3-aminopropylamino)-6-methyl-1,3-diazinan-2-yl]-3-(3-methoxycyclohexyl)urea
SMILESCOC1CCCC(NC(=O)NC2NC(C)CC(NCCCN)N2)C1
InChIInChI=1S/C16H34N6O2/c1-11-9-14(18-8-4-7-17)21-15(19-11)22-16(23)20-12-5-3-6-13(10-12)24-2/h11-15,18-19,21H,3-10,17H2,1-2H3,(H2,20,22,23)
InChIKeyRGBDRNHYRXDSLP-UHFFFAOYSA-N
XLogP-0.24
TPSA112.47 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.49
LogP ≤ 5-0.24
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(2-Hydroxyethylamino)-6-methyl-1,3-diazinan-2-yl]-3-[3-(trifluoromethoxy)cyclohexyl]urea
CID 140900405
1-[4-(2-Aminoethylamino)-6-methyl-1,3-diazinan-2-yl]-3-[3-(trifluoromethoxy)cyclohexyl]urea
CID 140900434
1-[4-(3-Aminopropylamino)-6-methyl-1,3-diazinan-2-yl]-3-[3-(trifluoromethoxy)cyclohexyl]urea
CID 140900462
1-[4-(4-Aminobutylamino)-6-methyl-1,3-diazinan-2-yl]-3-[3-(trifluoromethoxy)cyclohexyl]urea
CID 140900502
1-[4-(4-Hydroxybutylamino)-6-methyl-1,3-diazinan-2-yl]-3-[3-(trifluoromethoxy)cyclohexyl]urea
CID 140900558
1-[4-[2-(Dimethylamino)ethylamino]-6-methyl-1,3-diazinan-2-yl]-3-[3-(trifluoromethoxy)cyclohexyl]urea
CID 140900562
1-[4-(4-Hydroxybutylamino)-6-methyl-1,3-diazinan-2-yl]-3-(3-methoxycyclohexyl)urea
CID 140900437
1-[4-(Butylamino)-6-methyl-1,3-diazinan-2-yl]-3-(4-methoxycyclohexyl)urea
CID 140900438
1-[4-(2-Hydroxypropylamino)-6-methyl-1,3-diazinan-2-yl]-3-(3-methoxycyclohexyl)urea
CID 140900439
1-[4-(4-Aminobutylamino)-6-methyl-1,3-diazinan-2-yl]-3-(4-methoxycyclohexyl)urea
CID 140900451
1-[4-(Ethylamino)-6-methyl-1,3-diazinan-2-yl]-3-(4-methoxycyclohexyl)urea
CID 140900467
1-(4-Chloro-6-methyl-1,3-diazinan-2-yl)-3-(3-methoxycyclohexyl)urea
CID 140900469

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-aminopropylamino)-6-methyl-1,3-diazinan-2-yl]-3-(3-methoxycyclohexyl)urea?
The IUPAC name of 1-[4-(3-aminopropylamino)-6-methyl-1,3-diazinan-2-yl]-3-(3-methoxycyclohexyl)urea (CID 140900596) is 1-[4-(3-aminopropylamino)-6-methyl-1,3-diazinan-2-yl]-3-(3-methoxycyclohexyl)urea.
What is the SMILES notation for 1-[4-(3-aminopropylamino)-6-methyl-1,3-diazinan-2-yl]-3-(3-methoxycyclohexyl)urea?
The canonical SMILES for 1-[4-(3-aminopropylamino)-6-methyl-1,3-diazinan-2-yl]-3-(3-methoxycyclohexyl)urea is COC1CCCC(NC(=O)NC2NC(C)CC(NCCCN)N2)C1.
What is the InChIKey of 1-[4-(3-aminopropylamino)-6-methyl-1,3-diazinan-2-yl]-3-(3-methoxycyclohexyl)urea?
The InChIKey is RGBDRNHYRXDSLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34N6O2/c1-11-9-14(18-8-4-7-17)21-15(19-11)22-16(23)20-12-5-3-6-13(10-12)24-2/h11-15,18-19,21H,3-10,17H2,1-2H3,(H2,20,22,23).
What are the key properties of 1-[4-(3-aminopropylamino)-6-methyl-1,3-diazinan-2-yl]-3-(3-methoxycyclohexyl)urea?
1-[4-(3-aminopropylamino)-6-methyl-1,3-diazinan-2-yl]-3-(3-methoxycyclohexyl)urea has a molecular weight of 342.49 g/mol, XLogP of -0.24, 7 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-aminopropylamino)-6-methyl-1,3-diazinan-2-yl]-3-(3-methoxycyclohexyl)urea is sourced from PubChem (CID 140900596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).