1,3-dimethyl-1-[1,2,3,4-tetrakis(methylcarbamoylamino)pentyl]urea

C16H34N10O5 — CID 20746149

IUPAC1,3-dimethyl-1-[1,2,3,4-tetrakis(methylcarbamoylamino)pentyl]urea
SMILESCNC(=O)NC(C)C(NC(=O)NC)C(NC(=O)NC)C(NC(=O)NC)N(C)C(=O)NC
InChIInChI=1S/C16H34N10O5/c1-8(22-12(27)17-2)9(23-13(28)18-3)10(24-14(29)19-4)11(25-15(30)20-5)26(7)16(31)21-6/h8-11H,1-7H3,(H,21,31)(H2,17,22,27)(H2,18,23,28)(H2,19,24,29)(H2,20,25,30)
InChIKeyVRNZIMQINJSVRY-UHFFFAOYSA-N
MW446.51 g/mol
LogP-2.57
Rot. Bonds8

About 1,3-dimethyl-1-[1,2,3,4-tetrakis(methylcarbamoylamino)pentyl]urea

1,3-dimethyl-1-[1,2,3,4-tetrakis(methylcarbamoylamino)pentyl]urea (PubChem CID 20746149) has the molecular formula C16H34N10O5 and a molecular weight of 446.51 g/mol. Its IUPAC name is 1,3-dimethyl-1-[1,2,3,4-tetrakis(methylcarbamoylamino)pentyl]urea.

Molecular Properties

Compound Name1,3-dimethyl-1-[1,2,3,4-tetrakis(methylcarbamoylamino)pentyl]urea
PubChem CID20746149
Molecular FormulaC16H34N10O5
Molecular Weight446.51 g/mol
Exact Mass446.27
IUPAC Name1,3-dimethyl-1-[1,2,3,4-tetrakis(methylcarbamoylamino)pentyl]urea
SMILESCNC(=O)NC(C)C(NC(=O)NC)C(NC(=O)NC)C(NC(=O)NC)N(C)C(=O)NC
InChIInChI=1S/C16H34N10O5/c1-8(22-12(27)17-2)9(23-13(28)18-3)10(24-14(29)19-4)11(25-15(30)20-5)26(7)16(31)21-6/h8-11H,1-7H3,(H,21,31)(H2,17,22,27)(H2,18,23,28)(H2,19,24,29)(H2,20,25,30)
InChIKeyVRNZIMQINJSVRY-UHFFFAOYSA-N
XLogP-2.57
TPSA196.86 Ų
H-Bond Donors9
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.51
LogP ≤ 5-2.57
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-1-[1,2,3,4-tetrakis(methylcarbamoylamino)pentyl]urea?
The IUPAC name of 1,3-dimethyl-1-[1,2,3,4-tetrakis(methylcarbamoylamino)pentyl]urea (CID 20746149) is 1,3-dimethyl-1-[1,2,3,4-tetrakis(methylcarbamoylamino)pentyl]urea.
What is the SMILES notation for 1,3-dimethyl-1-[1,2,3,4-tetrakis(methylcarbamoylamino)pentyl]urea?
The canonical SMILES for 1,3-dimethyl-1-[1,2,3,4-tetrakis(methylcarbamoylamino)pentyl]urea is CNC(=O)NC(C)C(NC(=O)NC)C(NC(=O)NC)C(NC(=O)NC)N(C)C(=O)NC.
What is the InChIKey of 1,3-dimethyl-1-[1,2,3,4-tetrakis(methylcarbamoylamino)pentyl]urea?
The InChIKey is VRNZIMQINJSVRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34N10O5/c1-8(22-12(27)17-2)9(23-13(28)18-3)10(24-14(29)19-4)11(25-15(30)20-5)26(7)16(31)21-6/h8-11H,1-7H3,(H,21,31)(H2,17,22,27)(H2,18,23,28)(H2,19,24,29)(H2,20,25,30).
What are the key properties of 1,3-dimethyl-1-[1,2,3,4-tetrakis(methylcarbamoylamino)pentyl]urea?
1,3-dimethyl-1-[1,2,3,4-tetrakis(methylcarbamoylamino)pentyl]urea has a molecular weight of 446.51 g/mol, XLogP of -2.57, 8 rotatable bonds, 9 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-1-[1,2,3,4-tetrakis(methylcarbamoylamino)pentyl]urea is sourced from PubChem (CID 20746149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).