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

C16H33N5O2 — CID 140900644

IUPAC1-cyclohexyl-3-[4-(4-hydroxybutylamino)-6-methyl-1,3-diazinan-2-yl]urea
SMILESCC1CC(NCCCCO)NC(NC(=O)NC2CCCCC2)N1
InChIInChI=1S/C16H33N5O2/c1-12-11-14(17-9-5-6-10-22)20-15(18-12)21-16(23)19-13-7-3-2-4-8-13/h12-15,17-18,20,22H,2-11H2,1H3,(H2,19,21,23)
InChIKeyUABNCQRQEMDDKI-UHFFFAOYSA-N
MW327.47 g/mol
LogP0.56
Rot. Bonds7

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

1-cyclohexyl-3-[4-(4-hydroxybutylamino)-6-methyl-1,3-diazinan-2-yl]urea (PubChem CID 140900644) has the molecular formula C16H33N5O2 and a molecular weight of 327.47 g/mol. Its IUPAC name is 1-cyclohexyl-3-[4-(4-hydroxybutylamino)-6-methyl-1,3-diazinan-2-yl]urea.

Molecular Properties

Compound Name1-cyclohexyl-3-[4-(4-hydroxybutylamino)-6-methyl-1,3-diazinan-2-yl]urea
PubChem CID140900644
Molecular FormulaC16H33N5O2
Molecular Weight327.47 g/mol
Exact Mass327.26
IUPAC Name1-cyclohexyl-3-[4-(4-hydroxybutylamino)-6-methyl-1,3-diazinan-2-yl]urea
SMILESCC1CC(NCCCCO)NC(NC(=O)NC2CCCCC2)N1
InChIInChI=1S/C16H33N5O2/c1-12-11-14(17-9-5-6-10-22)20-15(18-12)21-16(23)19-13-7-3-2-4-8-13/h12-15,17-18,20,22H,2-11H2,1H3,(H2,19,21,23)
InChIKeyUABNCQRQEMDDKI-UHFFFAOYSA-N
XLogP0.56
TPSA97.45 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.47
LogP ≤ 50.56
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-Cyclohexyl-3-[4-[(2,2-difluoro-3-hydroxypropyl)amino]-6-methyl-1,3-diazinan-2-yl]urea
CID 140900409
[1-[(4R)-4-amino-7-hydroxyheptyl]-2-oxo-1,3-diazinan-4-yl]urea
CID 89492744
[1-(4-Amino-7-hydroxyheptyl)-2-oxo-1,3-diazinan-4-yl]urea
CID 123374675
1-[4-(4-Hydroxybutylamino)-6-methyl-1,3-diazinan-2-yl]-3-(3-methylcyclohexyl)urea
CID 140900435
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-(4-Aminobutylamino)-6-methyl-1,3-diazinan-2-yl]-3-(4-methoxycyclohexyl)urea
CID 140900451
1-(4-Methoxycyclohexyl)-3-[4-methyl-6-(propylamino)-1,3-diazinan-2-yl]urea
CID 140900493
1-[4-(4-Hydroxybutylamino)-6-methyl-1,3-diazinan-2-yl]-3-(4-methoxycyclohexyl)urea
CID 140900495
1-[4-(2-Hydroxypropylamino)-6-methyl-1,3-diazinan-2-yl]-3-(4-methoxycyclohexyl)urea
CID 140900503
1-Cyclohexyl-3-[4-(2-hydroxyethylamino)-6-methyl-1,3-diazinan-2-yl]urea
CID 140900529
1-[4-(3-Aminopropylamino)-6-methyl-1,3-diazinan-2-yl]-3-(4-methoxycyclohexyl)urea
CID 140900533

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-[4-(4-hydroxybutylamino)-6-methyl-1,3-diazinan-2-yl]urea?
The IUPAC name of 1-cyclohexyl-3-[4-(4-hydroxybutylamino)-6-methyl-1,3-diazinan-2-yl]urea (CID 140900644) is 1-cyclohexyl-3-[4-(4-hydroxybutylamino)-6-methyl-1,3-diazinan-2-yl]urea.
What is the SMILES notation for 1-cyclohexyl-3-[4-(4-hydroxybutylamino)-6-methyl-1,3-diazinan-2-yl]urea?
The canonical SMILES for 1-cyclohexyl-3-[4-(4-hydroxybutylamino)-6-methyl-1,3-diazinan-2-yl]urea is CC1CC(NCCCCO)NC(NC(=O)NC2CCCCC2)N1.
What is the InChIKey of 1-cyclohexyl-3-[4-(4-hydroxybutylamino)-6-methyl-1,3-diazinan-2-yl]urea?
The InChIKey is UABNCQRQEMDDKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H33N5O2/c1-12-11-14(17-9-5-6-10-22)20-15(18-12)21-16(23)19-13-7-3-2-4-8-13/h12-15,17-18,20,22H,2-11H2,1H3,(H2,19,21,23).
What are the key properties of 1-cyclohexyl-3-[4-(4-hydroxybutylamino)-6-methyl-1,3-diazinan-2-yl]urea?
1-cyclohexyl-3-[4-(4-hydroxybutylamino)-6-methyl-1,3-diazinan-2-yl]urea has a molecular weight of 327.47 g/mol, XLogP of 0.56, 7 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-[4-(4-hydroxybutylamino)-6-methyl-1,3-diazinan-2-yl]urea is sourced from PubChem (CID 140900644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).