1-(4-chloro-6-methyl-1,3-diazinan-2-yl)-3-(4-propan-2-yloxycyclohexyl)urea

C15H29ClN4O2 — CID 153299876

IUPAC1-(4-chloro-6-methyl-1,3-diazinan-2-yl)-3-(4-propan-2-yloxycyclohexyl)urea
SMILESCC1CC(Cl)NC(NC(=O)NC2CCC(OC(C)C)CC2)N1
InChIInChI=1S/C15H29ClN4O2/c1-9(2)22-12-6-4-11(5-7-12)18-15(21)20-14-17-10(3)8-13(16)19-14/h9-14,17,19H,4-8H2,1-3H3,(H2,18,20,21)
InChIKeyWKSMGFXCTPBEKD-UHFFFAOYSA-N
MW332.88 g/mol
LogP1.84
Rot. Bonds4

About 1-(4-chloro-6-methyl-1,3-diazinan-2-yl)-3-(4-propan-2-yloxycyclohexyl)urea

1-(4-chloro-6-methyl-1,3-diazinan-2-yl)-3-(4-propan-2-yloxycyclohexyl)urea (PubChem CID 153299876) has the molecular formula C15H29ClN4O2 and a molecular weight of 332.88 g/mol. Its IUPAC name is 1-(4-chloro-6-methyl-1,3-diazinan-2-yl)-3-(4-propan-2-yloxycyclohexyl)urea.

Molecular Properties

Compound Name1-(4-chloro-6-methyl-1,3-diazinan-2-yl)-3-(4-propan-2-yloxycyclohexyl)urea
PubChem CID153299876
Molecular FormulaC15H29ClN4O2
Molecular Weight332.88 g/mol
Exact Mass332.20
IUPAC Name1-(4-chloro-6-methyl-1,3-diazinan-2-yl)-3-(4-propan-2-yloxycyclohexyl)urea
SMILESCC1CC(Cl)NC(NC(=O)NC2CCC(OC(C)C)CC2)N1
InChIInChI=1S/C15H29ClN4O2/c1-9(2)22-12-6-4-11(5-7-12)18-15(21)20-14-17-10(3)8-13(16)19-14/h9-14,17,19H,4-8H2,1-3H3,(H2,18,20,21)
InChIKeyWKSMGFXCTPBEKD-UHFFFAOYSA-N
XLogP1.84
TPSA74.42 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.88
LogP ≤ 51.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-6-methyl-1,3-diazinan-2-yl)-3-(4-propan-2-yloxycyclohexyl)urea?
The IUPAC name of 1-(4-chloro-6-methyl-1,3-diazinan-2-yl)-3-(4-propan-2-yloxycyclohexyl)urea (CID 153299876) is 1-(4-chloro-6-methyl-1,3-diazinan-2-yl)-3-(4-propan-2-yloxycyclohexyl)urea.
What is the SMILES notation for 1-(4-chloro-6-methyl-1,3-diazinan-2-yl)-3-(4-propan-2-yloxycyclohexyl)urea?
The canonical SMILES for 1-(4-chloro-6-methyl-1,3-diazinan-2-yl)-3-(4-propan-2-yloxycyclohexyl)urea is CC1CC(Cl)NC(NC(=O)NC2CCC(OC(C)C)CC2)N1.
What is the InChIKey of 1-(4-chloro-6-methyl-1,3-diazinan-2-yl)-3-(4-propan-2-yloxycyclohexyl)urea?
The InChIKey is WKSMGFXCTPBEKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29ClN4O2/c1-9(2)22-12-6-4-11(5-7-12)18-15(21)20-14-17-10(3)8-13(16)19-14/h9-14,17,19H,4-8H2,1-3H3,(H2,18,20,21).
What are the key properties of 1-(4-chloro-6-methyl-1,3-diazinan-2-yl)-3-(4-propan-2-yloxycyclohexyl)urea?
1-(4-chloro-6-methyl-1,3-diazinan-2-yl)-3-(4-propan-2-yloxycyclohexyl)urea has a molecular weight of 332.88 g/mol, XLogP of 1.84, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-6-methyl-1,3-diazinan-2-yl)-3-(4-propan-2-yloxycyclohexyl)urea is sourced from PubChem (CID 153299876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).