4-acetamido-N-[4-(oxolan-2-ylmethylcarbamoyl)cyclohexyl]benzamide;formic acid

C22H31N3O6 — CID 171339991

IUPAC4-acetamido-N-[4-(oxolan-2-ylmethylcarbamoyl)cyclohexyl]benzamide;formic acid
SMILESCC(=O)Nc1ccc(C(=O)NC2CCC(C(=O)NCC3CCCO3)CC2)cc1.O=CO
InChIInChI=1S/C21H29N3O4.CH2O2/c1-14(25)23-17-8-6-16(7-9-17)21(27)24-18-10-4-15(5-11-18)20(26)22-13-19-3-2-12-28-19;2-1-3/h6-9,15,18-19H,2-5,10-13H2,1H3,(H,22,26)(H,23,25)(H,24,27);1H,(H,2,3)
InChIKeyDWFJFRUOTFHMPS-UHFFFAOYSA-N
MW433.51 g/mol
LogP1.93
Rot. Bonds6

About 4-acetamido-N-[4-(oxolan-2-ylmethylcarbamoyl)cyclohexyl]benzamide;formic acid

4-acetamido-N-[4-(oxolan-2-ylmethylcarbamoyl)cyclohexyl]benzamide;formic acid (PubChem CID 171339991) has the molecular formula C22H31N3O6 and a molecular weight of 433.51 g/mol. Its IUPAC name is 4-acetamido-N-[4-(oxolan-2-ylmethylcarbamoyl)cyclohexyl]benzamide;formic acid.

Molecular Properties

Compound Name4-acetamido-N-[4-(oxolan-2-ylmethylcarbamoyl)cyclohexyl]benzamide;formic acid
PubChem CID171339991
Molecular FormulaC22H31N3O6
Molecular Weight433.51 g/mol
Exact Mass433.22
IUPAC Name4-acetamido-N-[4-(oxolan-2-ylmethylcarbamoyl)cyclohexyl]benzamide;formic acid
SMILESCC(=O)Nc1ccc(C(=O)NC2CCC(C(=O)NCC3CCCO3)CC2)cc1.O=CO
InChIInChI=1S/C21H29N3O4.CH2O2/c1-14(25)23-17-8-6-16(7-9-17)21(27)24-18-10-4-15(5-11-18)20(26)22-13-19-3-2-12-28-19;2-1-3/h6-9,15,18-19H,2-5,10-13H2,1H3,(H,22,26)(H,23,25)(H,24,27);1H,(H,2,3)
InChIKeyDWFJFRUOTFHMPS-UHFFFAOYSA-N
XLogP1.93
TPSA133.83 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 51.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-N-(4-fluorophenyl)-1-N-(oxolan-2-ylmethyl)cyclohexane-1,4-dicarboxamide
CID 109146968
N'-(4-acetamidophenyl)-N-[[(2S)-oxolan-2-yl]methyl]oxamide
CID 7379139
4-(cyclohexylcarbamoylamino)-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 42579542
4-acetamido-N-(4-hydroxycyclohexyl)benzamide
CID 43389222
4-(acetylcarbamothioylamino)-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 42427582
4-(oxolan-2-ylmethylcarbamoylamino)-N-propan-2-ylbenzamide
CID 17180641
4-N-cyclohexyl-1-N-(oxolan-2-ylmethyl)cyclohexane-1,4-dicarboxamide
CID 109146083
N-cyclohexyl-4-[[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]amino]benzamide
CID 54843811
1-cyclohexyl-3-[4-(oxolan-2-ylmethylcarbamoylamino)phenyl]urea
CID 134039404
methyl N-[4-[[(2R)-oxolan-2-yl]methylcarbamoyl]phenyl]carbamate
CID 713163
4-methyl-N-[4-(oxolan-2-ylmethylcarbamoyl)phenyl]benzamide
CID 2969540
1-N-(4-acetylphenyl)-2-N-(oxolan-2-ylmethyl)cyclopropane-1,2-dicarboxamide
CID 109133579

Frequently Asked Questions

What is the IUPAC name of 4-acetamido-N-[4-(oxolan-2-ylmethylcarbamoyl)cyclohexyl]benzamide;formic acid?
The IUPAC name of 4-acetamido-N-[4-(oxolan-2-ylmethylcarbamoyl)cyclohexyl]benzamide;formic acid (CID 171339991) is 4-acetamido-N-[4-(oxolan-2-ylmethylcarbamoyl)cyclohexyl]benzamide;formic acid.
What is the SMILES notation for 4-acetamido-N-[4-(oxolan-2-ylmethylcarbamoyl)cyclohexyl]benzamide;formic acid?
The canonical SMILES for 4-acetamido-N-[4-(oxolan-2-ylmethylcarbamoyl)cyclohexyl]benzamide;formic acid is CC(=O)Nc1ccc(C(=O)NC2CCC(C(=O)NCC3CCCO3)CC2)cc1.O=CO.
What is the InChIKey of 4-acetamido-N-[4-(oxolan-2-ylmethylcarbamoyl)cyclohexyl]benzamide;formic acid?
The InChIKey is DWFJFRUOTFHMPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O4.CH2O2/c1-14(25)23-17-8-6-16(7-9-17)21(27)24-18-10-4-15(5-11-18)20(26)22-13-19-3-2-12-28-19;2-1-3/h6-9,15,18-19H,2-5,10-13H2,1H3,(H,22,26)(H,23,25)(H,24,27);1H,(H,2,3).
What are the key properties of 4-acetamido-N-[4-(oxolan-2-ylmethylcarbamoyl)cyclohexyl]benzamide;formic acid?
4-acetamido-N-[4-(oxolan-2-ylmethylcarbamoyl)cyclohexyl]benzamide;formic acid has a molecular weight of 433.51 g/mol, XLogP of 1.93, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetamido-N-[4-(oxolan-2-ylmethylcarbamoyl)cyclohexyl]benzamide;formic acid is sourced from PubChem (CID 171339991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).