3-(2-ethylimidazol-1-yl)-N-[(1S,3R)-3-[[2-(tetrazol-1-yl)acetyl]amino]cyclohexyl]propanamide;formic acid

C18H28N8O4 — CID 154922434

IUPAC3-(2-ethylimidazol-1-yl)-N-[(1S,3R)-3-[[2-(tetrazol-1-yl)acetyl]amino]cyclohexyl]propanamide;formic acid
SMILESCCc1nccn1CCC(=O)N[C@H]1CCC[C@@H](NC(=O)Cn2cnnn2)C1.O=CO
InChIInChI=1S/C17H26N8O2.CH2O2/c1-2-15-18-7-9-24(15)8-6-16(26)20-13-4-3-5-14(10-13)21-17(27)11-25-12-19-22-23-25;2-1-3/h7,9,12-14H,2-6,8,10-11H2,1H3,(H,20,26)(H,21,27);1H,(H,2,3)/t13-,14+;/m0./s1
InChIKeyDCXPVLFHWVVJEF-LMRHVHIWSA-N
MW420.47 g/mol
LogP-0.23
Rot. Bonds8

About 3-(2-ethylimidazol-1-yl)-N-[(1S,3R)-3-[[2-(tetrazol-1-yl)acetyl]amino]cyclohexyl]propanamide;formic acid

3-(2-ethylimidazol-1-yl)-N-[(1S,3R)-3-[[2-(tetrazol-1-yl)acetyl]amino]cyclohexyl]propanamide;formic acid (PubChem CID 154922434) has the molecular formula C18H28N8O4 and a molecular weight of 420.47 g/mol. Its IUPAC name is 3-(2-ethylimidazol-1-yl)-N-[(1S,3R)-3-[[2-(tetrazol-1-yl)acetyl]amino]cyclohexyl]propanamide;formic acid.

Molecular Properties

Compound Name3-(2-ethylimidazol-1-yl)-N-[(1S,3R)-3-[[2-(tetrazol-1-yl)acetyl]amino]cyclohexyl]propanamide;formic acid
PubChem CID154922434
Molecular FormulaC18H28N8O4
Molecular Weight420.47 g/mol
Exact Mass420.22
IUPAC Name3-(2-ethylimidazol-1-yl)-N-[(1S,3R)-3-[[2-(tetrazol-1-yl)acetyl]amino]cyclohexyl]propanamide;formic acid
SMILESCCc1nccn1CCC(=O)N[C@H]1CCC[C@@H](NC(=O)Cn2cnnn2)C1.O=CO
InChIInChI=1S/C17H26N8O2.CH2O2/c1-2-15-18-7-9-24(15)8-6-16(26)20-13-4-3-5-14(10-13)21-17(27)11-25-12-19-22-23-25;2-1-3/h7,9,12-14H,2-6,8,10-11H2,1H3,(H,20,26)(H,21,27);1H,(H,2,3)/t13-,14+;/m0./s1
InChIKeyDCXPVLFHWVVJEF-LMRHVHIWSA-N
XLogP-0.23
TPSA156.92 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 5-0.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(1,1-dioxothian-4-yl)piperidin-4-yl]-3-(2-ethylimidazol-1-yl)propanamide;formic acid
CID 154912721
2-(tetrazol-1-yl)-N-[(1S,3R)-3-(trifluoromethyl)cyclohexyl]acetamide
CID 94151419
N-[(1R,3R)-3-[[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)acetyl]amino]cyclohexyl]-2-(tetrazol-1-yl)acetamide
CID 146045074
N-[4-(methylamino)cyclohexyl]-2-(tetrazol-1-yl)acetamide
CID 79111193
N-cyclopropyl-3-[2-[(cyclopropylamino)methyl]imidazol-1-yl]propanamide
CID 55098061
3-(2-ethylimidazol-1-yl)-N-[(3S,4S)-1-ethyl-4-methoxypyrrolidin-3-yl]propanamide
CID 91763224
N-[4-(2-methylbutan-2-yl)cyclohexyl]-2-(tetrazol-1-yl)acetamide
CID 134029552
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-(2-ethylimidazol-1-yl)propanamide;formic acid
CID 154912251
N-[(3R,4S,5R)-4,5-dihydroxyoxan-3-yl]-2-(2-ethylimidazol-1-yl)acetamide
CID 155982619
N-(1-propanoylazepan-3-yl)-2-(tetrazol-1-yl)acetamide
CID 70733307
N-(2,3-dihydro-1H-inden-1-yl)-3-(2-ethylimidazol-1-yl)propanamide
CID 131896789
3-(2-ethylimidazol-1-yl)propanoic acid
CID 579344

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethylimidazol-1-yl)-N-[(1S,3R)-3-[[2-(tetrazol-1-yl)acetyl]amino]cyclohexyl]propanamide;formic acid?
The IUPAC name of 3-(2-ethylimidazol-1-yl)-N-[(1S,3R)-3-[[2-(tetrazol-1-yl)acetyl]amino]cyclohexyl]propanamide;formic acid (CID 154922434) is 3-(2-ethylimidazol-1-yl)-N-[(1S,3R)-3-[[2-(tetrazol-1-yl)acetyl]amino]cyclohexyl]propanamide;formic acid.
What is the SMILES notation for 3-(2-ethylimidazol-1-yl)-N-[(1S,3R)-3-[[2-(tetrazol-1-yl)acetyl]amino]cyclohexyl]propanamide;formic acid?
The canonical SMILES for 3-(2-ethylimidazol-1-yl)-N-[(1S,3R)-3-[[2-(tetrazol-1-yl)acetyl]amino]cyclohexyl]propanamide;formic acid is CCc1nccn1CCC(=O)N[C@H]1CCC[C@@H](NC(=O)Cn2cnnn2)C1.O=CO.
What is the InChIKey of 3-(2-ethylimidazol-1-yl)-N-[(1S,3R)-3-[[2-(tetrazol-1-yl)acetyl]amino]cyclohexyl]propanamide;formic acid?
The InChIKey is DCXPVLFHWVVJEF-LMRHVHIWSA-N. The full InChI is InChI=1S/C17H26N8O2.CH2O2/c1-2-15-18-7-9-24(15)8-6-16(26)20-13-4-3-5-14(10-13)21-17(27)11-25-12-19-22-23-25;2-1-3/h7,9,12-14H,2-6,8,10-11H2,1H3,(H,20,26)(H,21,27);1H,(H,2,3)/t13-,14+;/m0./s1.
What are the key properties of 3-(2-ethylimidazol-1-yl)-N-[(1S,3R)-3-[[2-(tetrazol-1-yl)acetyl]amino]cyclohexyl]propanamide;formic acid?
3-(2-ethylimidazol-1-yl)-N-[(1S,3R)-3-[[2-(tetrazol-1-yl)acetyl]amino]cyclohexyl]propanamide;formic acid has a molecular weight of 420.47 g/mol, XLogP of -0.23, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethylimidazol-1-yl)-N-[(1S,3R)-3-[[2-(tetrazol-1-yl)acetyl]amino]cyclohexyl]propanamide;formic acid is sourced from PubChem (CID 154922434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).