N-[(1R,2R,5S)-5-(cyclobutylcarbamoyl)-2-propoxycyclohexyl]-1-methylpiperidine-4-carboxamide;formic acid

C22H39N3O5 — CID 154922413

IUPACN-[(1R,2R,5S)-5-(cyclobutylcarbamoyl)-2-propoxycyclohexyl]-1-methylpiperidine-4-carboxamide;formic acid
SMILESCCCO[C@@H]1CC[C@H](C(=O)NC2CCC2)C[C@H]1NC(=O)C1CCN(C)CC1.O=CO
InChIInChI=1S/C21H37N3O3.CH2O2/c1-3-13-27-19-8-7-16(21(26)22-17-5-4-6-17)14-18(19)23-20(25)15-9-11-24(2)12-10-15;2-1-3/h15-19H,3-14H2,1-2H3,(H,22,26)(H,23,25);1H,(H,2,3)/t16-,18+,19+;/m0./s1
InChIKeyGLMUSYCNLCLNKC-MBHUSPCXSA-N
MW425.57 g/mol
LogP1.78
Rot. Bonds7

About N-[(1R,2R,5S)-5-(cyclobutylcarbamoyl)-2-propoxycyclohexyl]-1-methylpiperidine-4-carboxamide;formic acid

N-[(1R,2R,5S)-5-(cyclobutylcarbamoyl)-2-propoxycyclohexyl]-1-methylpiperidine-4-carboxamide;formic acid (PubChem CID 154922413) has the molecular formula C22H39N3O5 and a molecular weight of 425.57 g/mol. Its IUPAC name is N-[(1R,2R,5S)-5-(cyclobutylcarbamoyl)-2-propoxycyclohexyl]-1-methylpiperidine-4-carboxamide;formic acid.

Molecular Properties

Compound NameN-[(1R,2R,5S)-5-(cyclobutylcarbamoyl)-2-propoxycyclohexyl]-1-methylpiperidine-4-carboxamide;formic acid
PubChem CID154922413
Molecular FormulaC22H39N3O5
Molecular Weight425.57 g/mol
Exact Mass425.29
IUPAC NameN-[(1R,2R,5S)-5-(cyclobutylcarbamoyl)-2-propoxycyclohexyl]-1-methylpiperidine-4-carboxamide;formic acid
SMILESCCCO[C@@H]1CC[C@H](C(=O)NC2CCC2)C[C@H]1NC(=O)C1CCN(C)CC1.O=CO
InChIInChI=1S/C21H37N3O3.CH2O2/c1-3-13-27-19-8-7-16(21(26)22-17-5-4-6-17)14-18(19)23-20(25)15-9-11-24(2)12-10-15;2-1-3/h15-19H,3-14H2,1-2H3,(H,22,26)(H,23,25);1H,(H,2,3)/t16-,18+,19+;/m0./s1
InChIKeyGLMUSYCNLCLNKC-MBHUSPCXSA-N
XLogP1.78
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.57
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[(1R,2R,5S)-5-(cyclobutylcarbamoyl)-2-propoxycyclohexyl]-1-methylpiperidine-4-carboxamide;formic acid with MolForge

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Related Compounds

6-cyano-N-[(1R,2R,5S)-5-(cyclobutylcarbamoyl)-2-propoxycyclohexyl]pyridine-3-carboxamide
CID 156584810
1-methyl-N-[4-(methylamino)cyclohexyl]piperidine-4-carboxamide
CID 115277550
N-[(1R,2R,4S)-4-(cyclobutylcarbamoyl)-2-propoxycyclohexyl]-3-hydroxypyridine-2-carboxamide
CID 157016597
(1S,3R,4R)-3-[(1-methylpiperidin-4-yl)amino]-N-[(3-methyl-4-pyridinyl)methyl]-4-propoxycyclohexane-1-carboxamide
CID 157012705
3-amino-N-(1-methylpiperidin-4-yl)cyclohexane-1-carboxamide
CID 62775601
4-(hydroxymethyl)-N-(1-methylpiperidin-4-yl)cyclohexane-1-carboxamide
CID 115151158
formic acid;(1S,3R,4R)-3-(oxan-4-ylamino)-4-propoxy-N-[2-(triazol-1-yl)ethyl]cyclohexane-1-carboxamide
CID 163341720
acetaldehyde;N-cyclohexylcyclopropanecarboxamide
CID 143959717
1-methyl-N-(4-propan-2-ylcyclohexyl)piperidine-4-carboxamide
CID 153459282
4-(2-hydroxyethyl)-N-(1-methylpiperidin-3-yl)cyclohexane-1-carboxamide
CID 115150990
1-(2-aminoethyl)-N-cyclobutylpiperidine-4-carboxamide
CID 115161796
(1S,3R,4R)-N-[(5-amino-1,3,4-thiadiazol-2-yl)methyl]-3-(cyclopentylamino)-4-propoxycyclohexane-1-carboxamide
CID 162636539

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R,5S)-5-(cyclobutylcarbamoyl)-2-propoxycyclohexyl]-1-methylpiperidine-4-carboxamide;formic acid?
The IUPAC name of N-[(1R,2R,5S)-5-(cyclobutylcarbamoyl)-2-propoxycyclohexyl]-1-methylpiperidine-4-carboxamide;formic acid (CID 154922413) is N-[(1R,2R,5S)-5-(cyclobutylcarbamoyl)-2-propoxycyclohexyl]-1-methylpiperidine-4-carboxamide;formic acid.
What is the SMILES notation for N-[(1R,2R,5S)-5-(cyclobutylcarbamoyl)-2-propoxycyclohexyl]-1-methylpiperidine-4-carboxamide;formic acid?
The canonical SMILES for N-[(1R,2R,5S)-5-(cyclobutylcarbamoyl)-2-propoxycyclohexyl]-1-methylpiperidine-4-carboxamide;formic acid is CCCO[C@@H]1CC[C@H](C(=O)NC2CCC2)C[C@H]1NC(=O)C1CCN(C)CC1.O=CO.
What is the InChIKey of N-[(1R,2R,5S)-5-(cyclobutylcarbamoyl)-2-propoxycyclohexyl]-1-methylpiperidine-4-carboxamide;formic acid?
The InChIKey is GLMUSYCNLCLNKC-MBHUSPCXSA-N. The full InChI is InChI=1S/C21H37N3O3.CH2O2/c1-3-13-27-19-8-7-16(21(26)22-17-5-4-6-17)14-18(19)23-20(25)15-9-11-24(2)12-10-15;2-1-3/h15-19H,3-14H2,1-2H3,(H,22,26)(H,23,25);1H,(H,2,3)/t16-,18+,19+;/m0./s1.
What are the key properties of N-[(1R,2R,5S)-5-(cyclobutylcarbamoyl)-2-propoxycyclohexyl]-1-methylpiperidine-4-carboxamide;formic acid?
N-[(1R,2R,5S)-5-(cyclobutylcarbamoyl)-2-propoxycyclohexyl]-1-methylpiperidine-4-carboxamide;formic acid has a molecular weight of 425.57 g/mol, XLogP of 1.78, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R,5S)-5-(cyclobutylcarbamoyl)-2-propoxycyclohexyl]-1-methylpiperidine-4-carboxamide;formic acid is sourced from PubChem (CID 154922413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).