1-(3,4-dichlorocyclohexyl)-3-[4-(2-hydroxyethylamino)-6-methyl-1,3-diazinan-2-yl]urea

C14H27Cl2N5O2 — CID 140900574

IUPAC1-(3,4-dichlorocyclohexyl)-3-[4-(2-hydroxyethylamino)-6-methyl-1,3-diazinan-2-yl]urea
SMILESCC1CC(NCCO)NC(NC(=O)NC2CCC(Cl)C(Cl)C2)N1
InChIInChI=1S/C14H27Cl2N5O2/c1-8-6-12(17-4-5-22)20-13(18-8)21-14(23)19-9-2-3-10(15)11(16)7-9/h8-13,17-18,20,22H,2-7H2,1H3,(H2,19,21,23)
InChIKeyRPMFHMXBSZZTHS-UHFFFAOYSA-N
MW368.31 g/mol
LogP0.22
Rot. Bonds5

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

1-(3,4-dichlorocyclohexyl)-3-[4-(2-hydroxyethylamino)-6-methyl-1,3-diazinan-2-yl]urea (PubChem CID 140900574) has the molecular formula C14H27Cl2N5O2 and a molecular weight of 368.31 g/mol. Its IUPAC name is 1-(3,4-dichlorocyclohexyl)-3-[4-(2-hydroxyethylamino)-6-methyl-1,3-diazinan-2-yl]urea.

Molecular Properties

Compound Name1-(3,4-dichlorocyclohexyl)-3-[4-(2-hydroxyethylamino)-6-methyl-1,3-diazinan-2-yl]urea
PubChem CID140900574
Molecular FormulaC14H27Cl2N5O2
Molecular Weight368.31 g/mol
Exact Mass367.15
IUPAC Name1-(3,4-dichlorocyclohexyl)-3-[4-(2-hydroxyethylamino)-6-methyl-1,3-diazinan-2-yl]urea
SMILESCC1CC(NCCO)NC(NC(=O)NC2CCC(Cl)C(Cl)C2)N1
InChIInChI=1S/C14H27Cl2N5O2/c1-8-6-12(17-4-5-22)20-13(18-8)21-14(23)19-9-2-3-10(15)11(16)7-9/h8-13,17-18,20,22H,2-7H2,1H3,(H2,19,21,23)
InChIKeyRPMFHMXBSZZTHS-UHFFFAOYSA-N
XLogP0.22
TPSA97.45 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.31
LogP ≤ 50.22
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(3-Chloro-4-fluorocyclohexyl)-3-[4-(2-hydroxypropylamino)-6-methyl-1,3-diazinan-2-yl]urea
CID 140900556
1-(3-Chloro-4-fluorocyclohexyl)-3-[4-(2-hydroxyethylamino)-6-methyl-1,3-diazinan-2-yl]urea
CID 140900571
3-[[2-[(3,4-Dichlorocyclohexyl)carbamoylamino]-6-methyl-1,3-diazinan-4-yl]amino]propanamide
CID 140900487
1-(3,4-Dichlorocyclohexyl)-3-[4-(4-hydroxybutylamino)-6-methyl-1,3-diazinan-2-yl]urea
CID 140900509
1-(3,4-Dichlorocyclohexyl)-3-[4-[2-(2-hydroxyethoxy)ethylamino]-6-methyl-1,3-diazinan-2-yl]urea
CID 140900599
1-[4-(3-Aminopropylamino)-6-methyl-1,3-diazinan-2-yl]-3-(3,4-dichlorocyclohexyl)urea
CID 140900613
1-(3,4-Dichlorocyclohexyl)-3-[4-(2-hydroxypropylamino)-6-methyl-1,3-diazinan-2-yl]urea
CID 140900642
1-(4-Chloro-6-methyl-1,3-diazinan-2-yl)-3-(3,4-dichlorocyclohexyl)urea
CID 153299903
N-[3-[[2-[(3,4-dichlorocyclohexyl)carbamoylamino]-6-methyl-1,3-diazinan-4-yl]amino]propyl]acetamide
CID 156677468

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorocyclohexyl)-3-[4-(2-hydroxyethylamino)-6-methyl-1,3-diazinan-2-yl]urea?
The IUPAC name of 1-(3,4-dichlorocyclohexyl)-3-[4-(2-hydroxyethylamino)-6-methyl-1,3-diazinan-2-yl]urea (CID 140900574) is 1-(3,4-dichlorocyclohexyl)-3-[4-(2-hydroxyethylamino)-6-methyl-1,3-diazinan-2-yl]urea.
What is the SMILES notation for 1-(3,4-dichlorocyclohexyl)-3-[4-(2-hydroxyethylamino)-6-methyl-1,3-diazinan-2-yl]urea?
The canonical SMILES for 1-(3,4-dichlorocyclohexyl)-3-[4-(2-hydroxyethylamino)-6-methyl-1,3-diazinan-2-yl]urea is CC1CC(NCCO)NC(NC(=O)NC2CCC(Cl)C(Cl)C2)N1.
What is the InChIKey of 1-(3,4-dichlorocyclohexyl)-3-[4-(2-hydroxyethylamino)-6-methyl-1,3-diazinan-2-yl]urea?
The InChIKey is RPMFHMXBSZZTHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27Cl2N5O2/c1-8-6-12(17-4-5-22)20-13(18-8)21-14(23)19-9-2-3-10(15)11(16)7-9/h8-13,17-18,20,22H,2-7H2,1H3,(H2,19,21,23).
What are the key properties of 1-(3,4-dichlorocyclohexyl)-3-[4-(2-hydroxyethylamino)-6-methyl-1,3-diazinan-2-yl]urea?
1-(3,4-dichlorocyclohexyl)-3-[4-(2-hydroxyethylamino)-6-methyl-1,3-diazinan-2-yl]urea has a molecular weight of 368.31 g/mol, XLogP of 0.22, 5 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorocyclohexyl)-3-[4-(2-hydroxyethylamino)-6-methyl-1,3-diazinan-2-yl]urea is sourced from PubChem (CID 140900574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).