N-[2-(4-ethylpiperidin-1-yl)ethyl]-3-(imidazol-1-ylmethyl)piperidine-1-carboxamide;formic acid

C21H37N5O5 — CID 154907685

IUPACN-[2-(4-ethylpiperidin-1-yl)ethyl]-3-(imidazol-1-ylmethyl)piperidine-1-carboxamide;formic acid
SMILESCCC1CCN(CCNC(=O)N2CCCC(Cn3ccnc3)C2)CC1.O=CO.O=CO
InChIInChI=1S/C19H33N5O.2CH2O2/c1-2-17-5-10-22(11-6-17)13-8-21-19(25)24-9-3-4-18(15-24)14-23-12-7-20-16-23;2*2-1-3/h7,12,16-18H,2-6,8-11,13-15H2,1H3,(H,21,25);2*1H,(H,2,3)
InChIKeySXRYHMKNJZCHOV-UHFFFAOYSA-N
MW439.56 g/mol
LogP1.83
Rot. Bonds6

About N-[2-(4-ethylpiperidin-1-yl)ethyl]-3-(imidazol-1-ylmethyl)piperidine-1-carboxamide;formic acid

N-[2-(4-ethylpiperidin-1-yl)ethyl]-3-(imidazol-1-ylmethyl)piperidine-1-carboxamide;formic acid (PubChem CID 154907685) has the molecular formula C21H37N5O5 and a molecular weight of 439.56 g/mol. Its IUPAC name is N-[2-(4-ethylpiperidin-1-yl)ethyl]-3-(imidazol-1-ylmethyl)piperidine-1-carboxamide;formic acid.

Molecular Properties

Compound NameN-[2-(4-ethylpiperidin-1-yl)ethyl]-3-(imidazol-1-ylmethyl)piperidine-1-carboxamide;formic acid
PubChem CID154907685
Molecular FormulaC21H37N5O5
Molecular Weight439.56 g/mol
Exact Mass439.28
IUPAC NameN-[2-(4-ethylpiperidin-1-yl)ethyl]-3-(imidazol-1-ylmethyl)piperidine-1-carboxamide;formic acid
SMILESCCC1CCN(CCNC(=O)N2CCCC(Cn3ccnc3)C2)CC1.O=CO.O=CO
InChIInChI=1S/C19H33N5O.2CH2O2/c1-2-17-5-10-22(11-6-17)13-8-21-19(25)24-9-3-4-18(15-24)14-23-12-7-20-16-23;2*2-1-3/h7,12,16-18H,2-6,8-11,13-15H2,1H3,(H,21,25);2*1H,(H,2,3)
InChIKeySXRYHMKNJZCHOV-UHFFFAOYSA-N
XLogP1.83
TPSA128.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 51.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3R)-3-(imidazol-1-ylmethyl)-N-[[1-(methoxymethyl)cyclopentyl]methyl]piperidine-1-carboxamide
CID 125446744
(3S)-3-(imidazol-1-ylmethyl)-N-[2-[methyl(2-phenylethyl)amino]ethyl]piperidine-1-carboxamide
CID 126451945
(3R)-3-(imidazol-1-ylmethyl)-N-(3-indol-1-ylpropyl)piperidine-1-carboxamide
CID 126433574
N-(4-imidazol-1-ylbutyl)-3-methylpiperidine-1-carboxamide
CID 60547179
(2S)-N-[2-(4-ethylpiperidin-1-yl)ethyl]-2-(pyrazol-1-ylmethyl)pyrrolidine-1-carboxamide
CID 126449702
3-[(4-fluorophenoxy)methyl]-N-(2-imidazol-1-ylethyl)piperidine-1-carboxamide
CID 119071193
(3R)-3-ethyl-N-(2-sulfanylethyl)piperidine-1-carboxamide
CID 143486954
N-[4-(dimethylcarbamoyl)-2-methylphenyl]-3-(imidazol-1-ylmethyl)piperidine-1-carboxamide
CID 118773528
formic acid;[3-[3-(imidazol-1-ylmethyl)piperidine-1-carbonyl]-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridin-6-yl]-(1H-pyrrol-3-yl)methanone
CID 171707050
N-(3-imidazol-1-ylpropyl)-1-methylpiperidine-3-carboxamide
CID 132649483
(3aR,7aS)-N-(2-imidazol-1-ylethyl)-6-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-1-carboxamide
CID 136588099
methyl 4-(imidazol-1-ylmethyl)piperidine-1-carboxylate
CID 139900806

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-ethylpiperidin-1-yl)ethyl]-3-(imidazol-1-ylmethyl)piperidine-1-carboxamide;formic acid?
The IUPAC name of N-[2-(4-ethylpiperidin-1-yl)ethyl]-3-(imidazol-1-ylmethyl)piperidine-1-carboxamide;formic acid (CID 154907685) is N-[2-(4-ethylpiperidin-1-yl)ethyl]-3-(imidazol-1-ylmethyl)piperidine-1-carboxamide;formic acid.
What is the SMILES notation for N-[2-(4-ethylpiperidin-1-yl)ethyl]-3-(imidazol-1-ylmethyl)piperidine-1-carboxamide;formic acid?
The canonical SMILES for N-[2-(4-ethylpiperidin-1-yl)ethyl]-3-(imidazol-1-ylmethyl)piperidine-1-carboxamide;formic acid is CCC1CCN(CCNC(=O)N2CCCC(Cn3ccnc3)C2)CC1.O=CO.O=CO.
What is the InChIKey of N-[2-(4-ethylpiperidin-1-yl)ethyl]-3-(imidazol-1-ylmethyl)piperidine-1-carboxamide;formic acid?
The InChIKey is SXRYHMKNJZCHOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N5O.2CH2O2/c1-2-17-5-10-22(11-6-17)13-8-21-19(25)24-9-3-4-18(15-24)14-23-12-7-20-16-23;2*2-1-3/h7,12,16-18H,2-6,8-11,13-15H2,1H3,(H,21,25);2*1H,(H,2,3).
What are the key properties of N-[2-(4-ethylpiperidin-1-yl)ethyl]-3-(imidazol-1-ylmethyl)piperidine-1-carboxamide;formic acid?
N-[2-(4-ethylpiperidin-1-yl)ethyl]-3-(imidazol-1-ylmethyl)piperidine-1-carboxamide;formic acid has a molecular weight of 439.56 g/mol, XLogP of 1.83, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-ethylpiperidin-1-yl)ethyl]-3-(imidazol-1-ylmethyl)piperidine-1-carboxamide;formic acid is sourced from PubChem (CID 154907685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).