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

C19H40N6O2 — CID 156677464

IUPAC1-[4-[4-(dimethylamino)butylamino]-6-methyl-1,3-diazinan-2-yl]-3-(3-methoxycyclohexyl)urea
SMILESCOC1CCCC(NC(=O)NC2NC(C)CC(NCCCCN(C)C)N2)C1
InChIInChI=1S/C19H40N6O2/c1-14-12-17(20-10-5-6-11-25(2)3)23-18(21-14)24-19(26)22-15-8-7-9-16(13-15)27-4/h14-18,20-21,23H,5-13H2,1-4H3,(H2,22,24,26)
InChIKeyVQARYVIMQCEAAN-UHFFFAOYSA-N
MW384.57 g/mol
LogP0.76
Rot. Bonds9

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

1-[4-[4-(dimethylamino)butylamino]-6-methyl-1,3-diazinan-2-yl]-3-(3-methoxycyclohexyl)urea (PubChem CID 156677464) has the molecular formula C19H40N6O2 and a molecular weight of 384.57 g/mol. Its IUPAC name is 1-[4-[4-(dimethylamino)butylamino]-6-methyl-1,3-diazinan-2-yl]-3-(3-methoxycyclohexyl)urea.

Molecular Properties

Compound Name1-[4-[4-(dimethylamino)butylamino]-6-methyl-1,3-diazinan-2-yl]-3-(3-methoxycyclohexyl)urea
PubChem CID156677464
Molecular FormulaC19H40N6O2
Molecular Weight384.57 g/mol
Exact Mass384.32
IUPAC Name1-[4-[4-(dimethylamino)butylamino]-6-methyl-1,3-diazinan-2-yl]-3-(3-methoxycyclohexyl)urea
SMILESCOC1CCCC(NC(=O)NC2NC(C)CC(NCCCCN(C)C)N2)C1
InChIInChI=1S/C19H40N6O2/c1-14-12-17(20-10-5-6-11-25(2)3)23-18(21-14)24-19(26)22-15-8-7-9-16(13-15)27-4/h14-18,20-21,23H,5-13H2,1-4H3,(H2,22,24,26)
InChIKeyVQARYVIMQCEAAN-UHFFFAOYSA-N
XLogP0.76
TPSA89.69 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.57
LogP ≤ 50.76
H-Bond Donors ≤ 55
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-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-[3-(Dimethylamino)propylamino]-1,3-diazinan-2-yl]-3-[4-(trifluoromethoxy)cyclohexyl]urea
CID 153299877
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-[4-(dimethylamino)butylamino]-6-methyl-1,3-diazinan-2-yl]-3-(3-methoxycyclohexyl)urea?
The IUPAC name of 1-[4-[4-(dimethylamino)butylamino]-6-methyl-1,3-diazinan-2-yl]-3-(3-methoxycyclohexyl)urea (CID 156677464) is 1-[4-[4-(dimethylamino)butylamino]-6-methyl-1,3-diazinan-2-yl]-3-(3-methoxycyclohexyl)urea.
What is the SMILES notation for 1-[4-[4-(dimethylamino)butylamino]-6-methyl-1,3-diazinan-2-yl]-3-(3-methoxycyclohexyl)urea?
The canonical SMILES for 1-[4-[4-(dimethylamino)butylamino]-6-methyl-1,3-diazinan-2-yl]-3-(3-methoxycyclohexyl)urea is COC1CCCC(NC(=O)NC2NC(C)CC(NCCCCN(C)C)N2)C1.
What is the InChIKey of 1-[4-[4-(dimethylamino)butylamino]-6-methyl-1,3-diazinan-2-yl]-3-(3-methoxycyclohexyl)urea?
The InChIKey is VQARYVIMQCEAAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H40N6O2/c1-14-12-17(20-10-5-6-11-25(2)3)23-18(21-14)24-19(26)22-15-8-7-9-16(13-15)27-4/h14-18,20-21,23H,5-13H2,1-4H3,(H2,22,24,26).
What are the key properties of 1-[4-[4-(dimethylamino)butylamino]-6-methyl-1,3-diazinan-2-yl]-3-(3-methoxycyclohexyl)urea?
1-[4-[4-(dimethylamino)butylamino]-6-methyl-1,3-diazinan-2-yl]-3-(3-methoxycyclohexyl)urea has a molecular weight of 384.57 g/mol, XLogP of 0.76, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(dimethylamino)butylamino]-6-methyl-1,3-diazinan-2-yl]-3-(3-methoxycyclohexyl)urea is sourced from PubChem (CID 156677464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).