1-(3,4-dimethylcyclohexyl)-3-[4-(4-hydroxybutylamino)-6-methyl-1,3-diazinan-2-yl]urea

C18H37N5O2 — CID 140900597

IUPAC1-(3,4-dimethylcyclohexyl)-3-[4-(4-hydroxybutylamino)-6-methyl-1,3-diazinan-2-yl]urea
SMILESCC1CC(NCCCCO)NC(NC(=O)NC2CCC(C)C(C)C2)N1
InChIInChI=1S/C18H37N5O2/c1-12-6-7-15(10-13(12)2)21-18(25)23-17-20-14(3)11-16(22-17)19-8-4-5-9-24/h12-17,19-20,22,24H,4-11H2,1-3H3,(H2,21,23,25)
InChIKeyKWUUMIVIDWYCMS-UHFFFAOYSA-N
MW355.53 g/mol
LogP1.05
Rot. Bonds7

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

1-(3,4-dimethylcyclohexyl)-3-[4-(4-hydroxybutylamino)-6-methyl-1,3-diazinan-2-yl]urea (PubChem CID 140900597) has the molecular formula C18H37N5O2 and a molecular weight of 355.53 g/mol. Its IUPAC name is 1-(3,4-dimethylcyclohexyl)-3-[4-(4-hydroxybutylamino)-6-methyl-1,3-diazinan-2-yl]urea.

Molecular Properties

Compound Name1-(3,4-dimethylcyclohexyl)-3-[4-(4-hydroxybutylamino)-6-methyl-1,3-diazinan-2-yl]urea
PubChem CID140900597
Molecular FormulaC18H37N5O2
Molecular Weight355.53 g/mol
Exact Mass355.29
IUPAC Name1-(3,4-dimethylcyclohexyl)-3-[4-(4-hydroxybutylamino)-6-methyl-1,3-diazinan-2-yl]urea
SMILESCC1CC(NCCCCO)NC(NC(=O)NC2CCC(C)C(C)C2)N1
InChIInChI=1S/C18H37N5O2/c1-12-6-7-15(10-13(12)2)21-18(25)23-17-20-14(3)11-16(22-17)19-8-4-5-9-24/h12-17,19-20,22,24H,4-11H2,1-3H3,(H2,21,23,25)
InChIKeyKWUUMIVIDWYCMS-UHFFFAOYSA-N
XLogP1.05
TPSA97.45 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.53
LogP ≤ 51.05
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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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylcyclohexyl)-3-[4-(4-hydroxybutylamino)-6-methyl-1,3-diazinan-2-yl]urea?
The IUPAC name of 1-(3,4-dimethylcyclohexyl)-3-[4-(4-hydroxybutylamino)-6-methyl-1,3-diazinan-2-yl]urea (CID 140900597) is 1-(3,4-dimethylcyclohexyl)-3-[4-(4-hydroxybutylamino)-6-methyl-1,3-diazinan-2-yl]urea.
What is the SMILES notation for 1-(3,4-dimethylcyclohexyl)-3-[4-(4-hydroxybutylamino)-6-methyl-1,3-diazinan-2-yl]urea?
The canonical SMILES for 1-(3,4-dimethylcyclohexyl)-3-[4-(4-hydroxybutylamino)-6-methyl-1,3-diazinan-2-yl]urea is CC1CC(NCCCCO)NC(NC(=O)NC2CCC(C)C(C)C2)N1.
What is the InChIKey of 1-(3,4-dimethylcyclohexyl)-3-[4-(4-hydroxybutylamino)-6-methyl-1,3-diazinan-2-yl]urea?
The InChIKey is KWUUMIVIDWYCMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H37N5O2/c1-12-6-7-15(10-13(12)2)21-18(25)23-17-20-14(3)11-16(22-17)19-8-4-5-9-24/h12-17,19-20,22,24H,4-11H2,1-3H3,(H2,21,23,25).
What are the key properties of 1-(3,4-dimethylcyclohexyl)-3-[4-(4-hydroxybutylamino)-6-methyl-1,3-diazinan-2-yl]urea?
1-(3,4-dimethylcyclohexyl)-3-[4-(4-hydroxybutylamino)-6-methyl-1,3-diazinan-2-yl]urea has a molecular weight of 355.53 g/mol, XLogP of 1.05, 7 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylcyclohexyl)-3-[4-(4-hydroxybutylamino)-6-methyl-1,3-diazinan-2-yl]urea is sourced from PubChem (CID 140900597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).