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

C17H36N6O2 — CID 140900451

IUPAC1-[4-(4-aminobutylamino)-6-methyl-1,3-diazinan-2-yl]-3-(4-methoxycyclohexyl)urea
SMILESCOC1CCC(NC(=O)NC2NC(C)CC(NCCCCN)N2)CC1
InChIInChI=1S/C17H36N6O2/c1-12-11-15(19-10-4-3-9-18)22-16(20-12)23-17(24)21-13-5-7-14(25-2)8-6-13/h12-16,19-20,22H,3-11,18H2,1-2H3,(H2,21,23,24)
InChIKeyJQQICVSWUJOSDX-UHFFFAOYSA-N
MW356.52 g/mol
LogP0.15
Rot. Bonds8

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

1-[4-(4-aminobutylamino)-6-methyl-1,3-diazinan-2-yl]-3-(4-methoxycyclohexyl)urea (PubChem CID 140900451) has the molecular formula C17H36N6O2 and a molecular weight of 356.52 g/mol. Its IUPAC name is 1-[4-(4-aminobutylamino)-6-methyl-1,3-diazinan-2-yl]-3-(4-methoxycyclohexyl)urea.

Molecular Properties

Compound Name1-[4-(4-aminobutylamino)-6-methyl-1,3-diazinan-2-yl]-3-(4-methoxycyclohexyl)urea
PubChem CID140900451
Molecular FormulaC17H36N6O2
Molecular Weight356.52 g/mol
Exact Mass356.29
IUPAC Name1-[4-(4-aminobutylamino)-6-methyl-1,3-diazinan-2-yl]-3-(4-methoxycyclohexyl)urea
SMILESCOC1CCC(NC(=O)NC2NC(C)CC(NCCCCN)N2)CC1
InChIInChI=1S/C17H36N6O2/c1-12-11-15(19-10-4-3-9-18)22-16(20-12)23-17(24)21-13-5-7-14(25-2)8-6-13/h12-16,19-20,22H,3-11,18H2,1-2H3,(H2,21,23,24)
InChIKeyJQQICVSWUJOSDX-UHFFFAOYSA-N
XLogP0.15
TPSA112.47 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.52
LogP ≤ 50.15
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-Hydroxypropylamino)-6-methyl-1,3-diazinan-2-yl]-3-[4-(trifluoromethoxy)cyclohexyl]urea
CID 140900407
1-[4-(Ethylamino)-6-methyl-1,3-diazinan-2-yl]-3-[4-(trifluoromethoxy)cyclohexyl]urea
CID 140900481
3-[[6-Methyl-2-[[4-(trifluoromethoxy)cyclohexyl]carbamoylamino]-1,3-diazinan-4-yl]amino]propanamide
CID 140900491
1-[4-[2-(Dimethylamino)ethylamino]-6-methyl-1,3-diazinan-2-yl]-3-[4-(trifluoromethoxy)cyclohexyl]urea
CID 140900494
1-[4-(3-Aminopropylamino)-6-methyl-1,3-diazinan-2-yl]-3-[4-(trifluoromethoxy)cyclohexyl]urea
CID 140900532
1-[4-(2-Aminoethylamino)-6-methyl-1,3-diazinan-2-yl]-3-[4-(trifluoromethoxy)cyclohexyl]urea
CID 140900567
1-[4-[(2,2-Difluoro-3-hydroxypropyl)amino]-6-methyl-1,3-diazinan-2-yl]-3-[4-(trifluoromethoxy)cyclohexyl]urea
CID 140900588
1-[4-Methyl-6-[3-(methylamino)propylamino]-1,3-diazinan-2-yl]-3-[4-(trifluoromethoxy)cyclohexyl]urea
CID 140900622
1-[4-Methyl-6-(propylamino)-1,3-diazinan-2-yl]-3-[4-(trifluoromethoxy)cyclohexyl]urea
CID 140900632
N-dimethyl-N-[2-[[6-methyl-2-[[4-(trifluoromethoxy)cyclohexyl]carbamoylamino]-1,3-diazinan-4-yl]amino]ethyl]boronamidic acid
CID 140900639
N-[3-[[6-methyl-2-[[4-(trifluoromethoxy)cyclohexyl]carbamoylamino]-1,3-diazinan-4-yl]amino]propyl]acetamide
CID 140900641
1-[4-[3-(Methylamino)propylamino]-6-propan-2-yl-1,3-diazinan-2-yl]-3-[4-(trifluoromethoxy)cyclohexyl]urea
CID 142295290

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-aminobutylamino)-6-methyl-1,3-diazinan-2-yl]-3-(4-methoxycyclohexyl)urea?
The IUPAC name of 1-[4-(4-aminobutylamino)-6-methyl-1,3-diazinan-2-yl]-3-(4-methoxycyclohexyl)urea (CID 140900451) is 1-[4-(4-aminobutylamino)-6-methyl-1,3-diazinan-2-yl]-3-(4-methoxycyclohexyl)urea.
What is the SMILES notation for 1-[4-(4-aminobutylamino)-6-methyl-1,3-diazinan-2-yl]-3-(4-methoxycyclohexyl)urea?
The canonical SMILES for 1-[4-(4-aminobutylamino)-6-methyl-1,3-diazinan-2-yl]-3-(4-methoxycyclohexyl)urea is COC1CCC(NC(=O)NC2NC(C)CC(NCCCCN)N2)CC1.
What is the InChIKey of 1-[4-(4-aminobutylamino)-6-methyl-1,3-diazinan-2-yl]-3-(4-methoxycyclohexyl)urea?
The InChIKey is JQQICVSWUJOSDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H36N6O2/c1-12-11-15(19-10-4-3-9-18)22-16(20-12)23-17(24)21-13-5-7-14(25-2)8-6-13/h12-16,19-20,22H,3-11,18H2,1-2H3,(H2,21,23,24).
What are the key properties of 1-[4-(4-aminobutylamino)-6-methyl-1,3-diazinan-2-yl]-3-(4-methoxycyclohexyl)urea?
1-[4-(4-aminobutylamino)-6-methyl-1,3-diazinan-2-yl]-3-(4-methoxycyclohexyl)urea has a molecular weight of 356.52 g/mol, XLogP of 0.15, 8 rotatable bonds, 6 hydrogen bond donors, and 6 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-methoxycyclohexyl)urea is sourced from PubChem (CID 140900451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).