methyl N-[(4-butylcyclohexyl)carbamoyl]-N'-(methylcarbamoyl)carbamimidate

C15H28N4O3 — CID 54417929

IUPACmethyl N-[(4-butylcyclohexyl)carbamoyl]-N'-(methylcarbamoyl)carbamimidate
SMILESCCCCC1CCC(NC(=O)NC(=NC(=O)NC)OC)CC1
InChIInChI=1S/C15H28N4O3/c1-4-5-6-11-7-9-12(10-8-11)17-14(21)19-15(22-3)18-13(20)16-2/h11-12H,4-10H2,1-3H3,(H3,16,17,18,19,20,21)
InChIKeyVYTCNAIFFWYVHH-UHFFFAOYSA-N
MW312.41 g/mol
LogP2.38
Rot. Bonds4

About methyl N-[(4-butylcyclohexyl)carbamoyl]-N'-(methylcarbamoyl)carbamimidate

methyl N-[(4-butylcyclohexyl)carbamoyl]-N'-(methylcarbamoyl)carbamimidate (PubChem CID 54417929) has the molecular formula C15H28N4O3 and a molecular weight of 312.41 g/mol. Its IUPAC name is methyl N-[(4-butylcyclohexyl)carbamoyl]-N'-(methylcarbamoyl)carbamimidate.

Molecular Properties

Compound Namemethyl N-[(4-butylcyclohexyl)carbamoyl]-N'-(methylcarbamoyl)carbamimidate
PubChem CID54417929
Molecular FormulaC15H28N4O3
Molecular Weight312.41 g/mol
Exact Mass312.22
IUPAC Namemethyl N-[(4-butylcyclohexyl)carbamoyl]-N'-(methylcarbamoyl)carbamimidate
SMILESCCCCC1CCC(NC(=O)NC(=NC(=O)NC)OC)CC1
InChIInChI=1S/C15H28N4O3/c1-4-5-6-11-7-9-12(10-8-11)17-14(21)19-15(22-3)18-13(20)16-2/h11-12H,4-10H2,1-3H3,(H3,16,17,18,19,20,21)
InChIKeyVYTCNAIFFWYVHH-UHFFFAOYSA-N
XLogP2.38
TPSA91.82 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(4-butylcyclohexyl)carbamoyl]-N'-(methylcarbamoyl)carbamimidate?
The IUPAC name of methyl N-[(4-butylcyclohexyl)carbamoyl]-N'-(methylcarbamoyl)carbamimidate (CID 54417929) is methyl N-[(4-butylcyclohexyl)carbamoyl]-N'-(methylcarbamoyl)carbamimidate.
What is the SMILES notation for methyl N-[(4-butylcyclohexyl)carbamoyl]-N'-(methylcarbamoyl)carbamimidate?
The canonical SMILES for methyl N-[(4-butylcyclohexyl)carbamoyl]-N'-(methylcarbamoyl)carbamimidate is CCCCC1CCC(NC(=O)NC(=NC(=O)NC)OC)CC1.
What is the InChIKey of methyl N-[(4-butylcyclohexyl)carbamoyl]-N'-(methylcarbamoyl)carbamimidate?
The InChIKey is VYTCNAIFFWYVHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N4O3/c1-4-5-6-11-7-9-12(10-8-11)17-14(21)19-15(22-3)18-13(20)16-2/h11-12H,4-10H2,1-3H3,(H3,16,17,18,19,20,21).
What are the key properties of methyl N-[(4-butylcyclohexyl)carbamoyl]-N'-(methylcarbamoyl)carbamimidate?
methyl N-[(4-butylcyclohexyl)carbamoyl]-N'-(methylcarbamoyl)carbamimidate has a molecular weight of 312.41 g/mol, XLogP of 2.38, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(4-butylcyclohexyl)carbamoyl]-N'-(methylcarbamoyl)carbamimidate is sourced from PubChem (CID 54417929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).