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

C17H35N5O3 — CID 140900603

IUPAC1-[4-(2,3-dihydroxypropylamino)-6-methyl-1,3-diazinan-2-yl]-3-(3,4-dimethylcyclohexyl)urea
SMILESCC1CC(NCC(O)CO)NC(NC(=O)NC2CCC(C)C(C)C2)N1
InChIInChI=1S/C17H35N5O3/c1-10-4-5-13(6-11(10)2)20-17(25)22-16-19-12(3)7-15(21-16)18-8-14(24)9-23/h10-16,18-19,21,23-24H,4-9H2,1-3H3,(H2,20,22,25)
InChIKeyZECGFDNBGCLBSI-UHFFFAOYSA-N
MW357.50 g/mol
LogP-0.37
Rot. Bonds6

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

1-[4-(2,3-dihydroxypropylamino)-6-methyl-1,3-diazinan-2-yl]-3-(3,4-dimethylcyclohexyl)urea (PubChem CID 140900603) has the molecular formula C17H35N5O3 and a molecular weight of 357.50 g/mol. Its IUPAC name is 1-[4-(2,3-dihydroxypropylamino)-6-methyl-1,3-diazinan-2-yl]-3-(3,4-dimethylcyclohexyl)urea.

Molecular Properties

Compound Name1-[4-(2,3-dihydroxypropylamino)-6-methyl-1,3-diazinan-2-yl]-3-(3,4-dimethylcyclohexyl)urea
PubChem CID140900603
Molecular FormulaC17H35N5O3
Molecular Weight357.50 g/mol
Exact Mass357.27
IUPAC Name1-[4-(2,3-dihydroxypropylamino)-6-methyl-1,3-diazinan-2-yl]-3-(3,4-dimethylcyclohexyl)urea
SMILESCC1CC(NCC(O)CO)NC(NC(=O)NC2CCC(C)C(C)C2)N1
InChIInChI=1S/C17H35N5O3/c1-10-4-5-13(6-11(10)2)20-17(25)22-16-19-12(3)7-15(21-16)18-8-14(24)9-23/h10-16,18-19,21,23-24H,4-9H2,1-3H3,(H2,20,22,25)
InChIKeyZECGFDNBGCLBSI-UHFFFAOYSA-N
XLogP-0.37
TPSA117.68 Ų
H-Bond Donors7
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.50
LogP ≤ 5-0.37
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 106

Analyze 1-[4-(2,3-dihydroxypropylamino)-6-methyl-1,3-diazinan-2-yl]-3-(3,4-dimethylcyclohexyl)urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,3-dihydroxypropylamino)-6-methyl-1,3-diazinan-2-yl]-3-(3,4-dimethylcyclohexyl)urea?
The IUPAC name of 1-[4-(2,3-dihydroxypropylamino)-6-methyl-1,3-diazinan-2-yl]-3-(3,4-dimethylcyclohexyl)urea (CID 140900603) is 1-[4-(2,3-dihydroxypropylamino)-6-methyl-1,3-diazinan-2-yl]-3-(3,4-dimethylcyclohexyl)urea.
What is the SMILES notation for 1-[4-(2,3-dihydroxypropylamino)-6-methyl-1,3-diazinan-2-yl]-3-(3,4-dimethylcyclohexyl)urea?
The canonical SMILES for 1-[4-(2,3-dihydroxypropylamino)-6-methyl-1,3-diazinan-2-yl]-3-(3,4-dimethylcyclohexyl)urea is CC1CC(NCC(O)CO)NC(NC(=O)NC2CCC(C)C(C)C2)N1.
What is the InChIKey of 1-[4-(2,3-dihydroxypropylamino)-6-methyl-1,3-diazinan-2-yl]-3-(3,4-dimethylcyclohexyl)urea?
The InChIKey is ZECGFDNBGCLBSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H35N5O3/c1-10-4-5-13(6-11(10)2)20-17(25)22-16-19-12(3)7-15(21-16)18-8-14(24)9-23/h10-16,18-19,21,23-24H,4-9H2,1-3H3,(H2,20,22,25).
What are the key properties of 1-[4-(2,3-dihydroxypropylamino)-6-methyl-1,3-diazinan-2-yl]-3-(3,4-dimethylcyclohexyl)urea?
1-[4-(2,3-dihydroxypropylamino)-6-methyl-1,3-diazinan-2-yl]-3-(3,4-dimethylcyclohexyl)urea has a molecular weight of 357.50 g/mol, XLogP of -0.37, 6 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,3-dihydroxypropylamino)-6-methyl-1,3-diazinan-2-yl]-3-(3,4-dimethylcyclohexyl)urea is sourced from PubChem (CID 140900603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).