N-[C-butyl-N-(4-methyl-1-pentanoylpiperidin-4-yl)carbonimidoyl]-N-methylformamide

C18H33N3O2 — CID 170592345

IUPACN-[C-butyl-N-(4-methyl-1-pentanoylpiperidin-4-yl)carbonimidoyl]-N-methylformamide
SMILESCCCCC(=O)N1CCC(C)(/N=C(\CCCC)N(C)C=O)CC1
InChIInChI=1S/C18H33N3O2/c1-5-7-9-16(20(4)15-22)19-18(3)11-13-21(14-12-18)17(23)10-8-6-2/h15H,5-14H2,1-4H3/b19-16+
InChIKeyPWXPXZBTJUSWJN-KNTRCKAVSA-N
MW323.48 g/mol
LogP3.23
Rot. Bonds8

About N-[C-butyl-N-(4-methyl-1-pentanoylpiperidin-4-yl)carbonimidoyl]-N-methylformamide

N-[C-butyl-N-(4-methyl-1-pentanoylpiperidin-4-yl)carbonimidoyl]-N-methylformamide (PubChem CID 170592345) has the molecular formula C18H33N3O2 and a molecular weight of 323.48 g/mol. Its IUPAC name is N-[C-butyl-N-(4-methyl-1-pentanoylpiperidin-4-yl)carbonimidoyl]-N-methylformamide.

Molecular Properties

Compound NameN-[C-butyl-N-(4-methyl-1-pentanoylpiperidin-4-yl)carbonimidoyl]-N-methylformamide
PubChem CID170592345
Molecular FormulaC18H33N3O2
Molecular Weight323.48 g/mol
Exact Mass323.26
IUPAC NameN-[C-butyl-N-(4-methyl-1-pentanoylpiperidin-4-yl)carbonimidoyl]-N-methylformamide
SMILESCCCCC(=O)N1CCC(C)(/N=C(\CCCC)N(C)C=O)CC1
InChIInChI=1S/C18H33N3O2/c1-5-7-9-16(20(4)15-22)19-18(3)11-13-21(14-12-18)17(23)10-8-6-2/h15H,5-14H2,1-4H3/b19-16+
InChIKeyPWXPXZBTJUSWJN-KNTRCKAVSA-N
XLogP3.23
TPSA52.98 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.48
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 N-[C-butyl-N-(4-methyl-1-pentanoylpiperidin-4-yl)carbonimidoyl]-N-methylformamide?
The IUPAC name of N-[C-butyl-N-(4-methyl-1-pentanoylpiperidin-4-yl)carbonimidoyl]-N-methylformamide (CID 170592345) is N-[C-butyl-N-(4-methyl-1-pentanoylpiperidin-4-yl)carbonimidoyl]-N-methylformamide.
What is the SMILES notation for N-[C-butyl-N-(4-methyl-1-pentanoylpiperidin-4-yl)carbonimidoyl]-N-methylformamide?
The canonical SMILES for N-[C-butyl-N-(4-methyl-1-pentanoylpiperidin-4-yl)carbonimidoyl]-N-methylformamide is CCCCC(=O)N1CCC(C)(/N=C(\CCCC)N(C)C=O)CC1.
What is the InChIKey of N-[C-butyl-N-(4-methyl-1-pentanoylpiperidin-4-yl)carbonimidoyl]-N-methylformamide?
The InChIKey is PWXPXZBTJUSWJN-KNTRCKAVSA-N. The full InChI is InChI=1S/C18H33N3O2/c1-5-7-9-16(20(4)15-22)19-18(3)11-13-21(14-12-18)17(23)10-8-6-2/h15H,5-14H2,1-4H3/b19-16+.
What are the key properties of N-[C-butyl-N-(4-methyl-1-pentanoylpiperidin-4-yl)carbonimidoyl]-N-methylformamide?
N-[C-butyl-N-(4-methyl-1-pentanoylpiperidin-4-yl)carbonimidoyl]-N-methylformamide has a molecular weight of 323.48 g/mol, XLogP of 3.23, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[C-butyl-N-(4-methyl-1-pentanoylpiperidin-4-yl)carbonimidoyl]-N-methylformamide is sourced from PubChem (CID 170592345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).