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

C19H39N7O — CID 140900416

IUPAC1-(3,4-dimethylcyclohexyl)-3-[4-(2-imidazolidin-4-ylethylamino)-6-methyl-1,3-diazinan-2-yl]urea
SMILESCC1CC(NCCC2CNCN2)NC(NC(=O)NC2CCC(C)C(C)C2)N1
InChIInChI=1S/C19H39N7O/c1-12-4-5-15(8-13(12)2)24-19(27)26-18-23-14(3)9-17(25-18)21-7-6-16-10-20-11-22-16/h12-18,20-23,25H,4-11H2,1-3H3,(H2,24,26,27)
InChIKeyAVPXQKQRSXRJOF-UHFFFAOYSA-N
MW381.57 g/mol
LogP0.19
Rot. Bonds6

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

1-(3,4-dimethylcyclohexyl)-3-[4-(2-imidazolidin-4-ylethylamino)-6-methyl-1,3-diazinan-2-yl]urea (PubChem CID 140900416) has the molecular formula C19H39N7O and a molecular weight of 381.57 g/mol. Its IUPAC name is 1-(3,4-dimethylcyclohexyl)-3-[4-(2-imidazolidin-4-ylethylamino)-6-methyl-1,3-diazinan-2-yl]urea.

Molecular Properties

Compound Name1-(3,4-dimethylcyclohexyl)-3-[4-(2-imidazolidin-4-ylethylamino)-6-methyl-1,3-diazinan-2-yl]urea
PubChem CID140900416
Molecular FormulaC19H39N7O
Molecular Weight381.57 g/mol
Exact Mass381.32
IUPAC Name1-(3,4-dimethylcyclohexyl)-3-[4-(2-imidazolidin-4-ylethylamino)-6-methyl-1,3-diazinan-2-yl]urea
SMILESCC1CC(NCCC2CNCN2)NC(NC(=O)NC2CCC(C)C(C)C2)N1
InChIInChI=1S/C19H39N7O/c1-12-4-5-15(8-13(12)2)24-19(27)26-18-23-14(3)9-17(25-18)21-7-6-16-10-20-11-22-16/h12-18,20-23,25H,4-11H2,1-3H3,(H2,24,26,27)
InChIKeyAVPXQKQRSXRJOF-UHFFFAOYSA-N
XLogP0.19
TPSA101.28 Ų
H-Bond Donors7
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.57
LogP ≤ 50.19
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylcyclohexyl)-3-[4-(2-imidazolidin-4-ylethylamino)-6-methyl-1,3-diazinan-2-yl]urea?
The IUPAC name of 1-(3,4-dimethylcyclohexyl)-3-[4-(2-imidazolidin-4-ylethylamino)-6-methyl-1,3-diazinan-2-yl]urea (CID 140900416) is 1-(3,4-dimethylcyclohexyl)-3-[4-(2-imidazolidin-4-ylethylamino)-6-methyl-1,3-diazinan-2-yl]urea.
What is the SMILES notation for 1-(3,4-dimethylcyclohexyl)-3-[4-(2-imidazolidin-4-ylethylamino)-6-methyl-1,3-diazinan-2-yl]urea?
The canonical SMILES for 1-(3,4-dimethylcyclohexyl)-3-[4-(2-imidazolidin-4-ylethylamino)-6-methyl-1,3-diazinan-2-yl]urea is CC1CC(NCCC2CNCN2)NC(NC(=O)NC2CCC(C)C(C)C2)N1.
What is the InChIKey of 1-(3,4-dimethylcyclohexyl)-3-[4-(2-imidazolidin-4-ylethylamino)-6-methyl-1,3-diazinan-2-yl]urea?
The InChIKey is AVPXQKQRSXRJOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H39N7O/c1-12-4-5-15(8-13(12)2)24-19(27)26-18-23-14(3)9-17(25-18)21-7-6-16-10-20-11-22-16/h12-18,20-23,25H,4-11H2,1-3H3,(H2,24,26,27).
What are the key properties of 1-(3,4-dimethylcyclohexyl)-3-[4-(2-imidazolidin-4-ylethylamino)-6-methyl-1,3-diazinan-2-yl]urea?
1-(3,4-dimethylcyclohexyl)-3-[4-(2-imidazolidin-4-ylethylamino)-6-methyl-1,3-diazinan-2-yl]urea has a molecular weight of 381.57 g/mol, XLogP of 0.19, 6 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylcyclohexyl)-3-[4-(2-imidazolidin-4-ylethylamino)-6-methyl-1,3-diazinan-2-yl]urea is sourced from PubChem (CID 140900416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).