N-[C-butyl-N-[1-(cyclohexanecarbonyl)-4-methylpiperidin-4-yl]carbonimidoyl]-N-propan-2-ylformamide

C22H39N3O2 — CID 170592390

IUPACN-[C-butyl-N-[1-(cyclohexanecarbonyl)-4-methylpiperidin-4-yl]carbonimidoyl]-N-propan-2-ylformamide
SMILESCCCC/C(=N\C1(C)CCN(C(=O)C2CCCCC2)CC1)N(C=O)C(C)C
InChIInChI=1S/C22H39N3O2/c1-5-6-12-20(25(17-26)18(2)3)23-22(4)13-15-24(16-14-22)21(27)19-10-8-7-9-11-19/h17-19H,5-16H2,1-4H3/b23-20+
InChIKeyLCFGURIOXHGFSQ-BSYVCWPDSA-N
MW377.57 g/mol
LogP4.40
Rot. Bonds7

About N-[C-butyl-N-[1-(cyclohexanecarbonyl)-4-methylpiperidin-4-yl]carbonimidoyl]-N-propan-2-ylformamide

N-[C-butyl-N-[1-(cyclohexanecarbonyl)-4-methylpiperidin-4-yl]carbonimidoyl]-N-propan-2-ylformamide (PubChem CID 170592390) has the molecular formula C22H39N3O2 and a molecular weight of 377.57 g/mol. Its IUPAC name is N-[C-butyl-N-[1-(cyclohexanecarbonyl)-4-methylpiperidin-4-yl]carbonimidoyl]-N-propan-2-ylformamide.

Molecular Properties

Compound NameN-[C-butyl-N-[1-(cyclohexanecarbonyl)-4-methylpiperidin-4-yl]carbonimidoyl]-N-propan-2-ylformamide
PubChem CID170592390
Molecular FormulaC22H39N3O2
Molecular Weight377.57 g/mol
Exact Mass377.30
IUPAC NameN-[C-butyl-N-[1-(cyclohexanecarbonyl)-4-methylpiperidin-4-yl]carbonimidoyl]-N-propan-2-ylformamide
SMILESCCCC/C(=N\C1(C)CCN(C(=O)C2CCCCC2)CC1)N(C=O)C(C)C
InChIInChI=1S/C22H39N3O2/c1-5-6-12-20(25(17-26)18(2)3)23-22(4)13-15-24(16-14-22)21(27)19-10-8-7-9-11-19/h17-19H,5-16H2,1-4H3/b23-20+
InChIKeyLCFGURIOXHGFSQ-BSYVCWPDSA-N
XLogP4.40
TPSA52.98 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.57
LogP ≤ 54.40
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-[1-(cyclohexanecarbonyl)-4-methylpiperidin-4-yl]carbonimidoyl]-N-propan-2-ylformamide?
The IUPAC name of N-[C-butyl-N-[1-(cyclohexanecarbonyl)-4-methylpiperidin-4-yl]carbonimidoyl]-N-propan-2-ylformamide (CID 170592390) is N-[C-butyl-N-[1-(cyclohexanecarbonyl)-4-methylpiperidin-4-yl]carbonimidoyl]-N-propan-2-ylformamide.
What is the SMILES notation for N-[C-butyl-N-[1-(cyclohexanecarbonyl)-4-methylpiperidin-4-yl]carbonimidoyl]-N-propan-2-ylformamide?
The canonical SMILES for N-[C-butyl-N-[1-(cyclohexanecarbonyl)-4-methylpiperidin-4-yl]carbonimidoyl]-N-propan-2-ylformamide is CCCC/C(=N\C1(C)CCN(C(=O)C2CCCCC2)CC1)N(C=O)C(C)C.
What is the InChIKey of N-[C-butyl-N-[1-(cyclohexanecarbonyl)-4-methylpiperidin-4-yl]carbonimidoyl]-N-propan-2-ylformamide?
The InChIKey is LCFGURIOXHGFSQ-BSYVCWPDSA-N. The full InChI is InChI=1S/C22H39N3O2/c1-5-6-12-20(25(17-26)18(2)3)23-22(4)13-15-24(16-14-22)21(27)19-10-8-7-9-11-19/h17-19H,5-16H2,1-4H3/b23-20+.
What are the key properties of N-[C-butyl-N-[1-(cyclohexanecarbonyl)-4-methylpiperidin-4-yl]carbonimidoyl]-N-propan-2-ylformamide?
N-[C-butyl-N-[1-(cyclohexanecarbonyl)-4-methylpiperidin-4-yl]carbonimidoyl]-N-propan-2-ylformamide has a molecular weight of 377.57 g/mol, XLogP of 4.40, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[C-butyl-N-[1-(cyclohexanecarbonyl)-4-methylpiperidin-4-yl]carbonimidoyl]-N-propan-2-ylformamide is sourced from PubChem (CID 170592390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).