1-[2-(4-butylanilino)-2-oxoethyl]piperidin-1-ium-4-carboxamide

C18H28N3O2+ — CID 8531109

IUPAC1-[2-(4-butylanilino)-2-oxoethyl]piperidin-1-ium-4-carboxamide
SMILESCCCCc1ccc(NC(=O)C[NH+]2CCC(C(N)=O)CC2)cc1
InChIInChI=1S/C18H27N3O2/c1-2-3-4-14-5-7-16(8-6-14)20-17(22)13-21-11-9-15(10-12-21)18(19)23/h5-8,15H,2-4,9-13H2,1H3,(H2,19,23)(H,20,22)/p+1
InChIKeyKYJIRKUXMPHAPY-UHFFFAOYSA-O
MW318.44 g/mol
LogP0.75
Rot. Bonds7

About 1-[2-(4-butylanilino)-2-oxoethyl]piperidin-1-ium-4-carboxamide

1-[2-(4-butylanilino)-2-oxoethyl]piperidin-1-ium-4-carboxamide (PubChem CID 8531109) has the molecular formula C18H28N3O2+ and a molecular weight of 318.44 g/mol. Its IUPAC name is 1-[2-(4-butylanilino)-2-oxoethyl]piperidin-1-ium-4-carboxamide.

Molecular Properties

Compound Name1-[2-(4-butylanilino)-2-oxoethyl]piperidin-1-ium-4-carboxamide
PubChem CID8531109
Molecular FormulaC18H28N3O2+
Molecular Weight318.44 g/mol
Exact Mass318.22
IUPAC Name1-[2-(4-butylanilino)-2-oxoethyl]piperidin-1-ium-4-carboxamide
SMILESCCCCc1ccc(NC(=O)C[NH+]2CCC(C(N)=O)CC2)cc1
InChIInChI=1S/C18H27N3O2/c1-2-3-4-14-5-7-16(8-6-14)20-17(22)13-21-11-9-15(10-12-21)18(19)23/h5-8,15H,2-4,9-13H2,1H3,(H2,19,23)(H,20,22)/p+1
InChIKeyKYJIRKUXMPHAPY-UHFFFAOYSA-O
XLogP0.75
TPSA76.63 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.44
LogP ≤ 50.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

1-[2-[4-(4-ethoxyphenoxy)anilino]-2-oxoethyl]piperidin-1-ium-4-carboxamide
CID 8530759
1-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]piperidin-1-ium-4-carboxamide
CID 2400582
ethyl 1-[2-oxo-2-[4-(pyrrolidin-1-ium-1-ylmethyl)anilino]ethyl]piperidin-1-ium-4-carboxylate
CID 8773037
(3R)-1-[(4-butylphenyl)carbamothioyl]piperidine-3-carboxamide
CID 8628911
N-(4-butylphenyl)-2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)acetamide
CID 7643447
2-[2-(4-butylanilino)-2-oxoethyl]sulfanylacetamide
CID 2228588
N-(4-butylphenyl)-3-cyclopentylpropanamide
CID 4076618
N,N'-bis(4-butylphenyl)oxamide
CID 3438016
1-[2-[3-(diethylsulfamoyl)anilino]-2-oxoethyl]piperidin-1-ium-4-carboxamide
CID 7809321
1-[2-(2-methylsulfanylanilino)-2-oxoethyl]piperidin-1-ium-4-carboxamide
CID 8531098
2-amino-N-(4-butylphenyl)-2-methylpropanamide
CID 61267154
1-(4-butylphenyl)-2-cyclopropylguanidine
CID 62378914

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-butylanilino)-2-oxoethyl]piperidin-1-ium-4-carboxamide?
The IUPAC name of 1-[2-(4-butylanilino)-2-oxoethyl]piperidin-1-ium-4-carboxamide (CID 8531109) is 1-[2-(4-butylanilino)-2-oxoethyl]piperidin-1-ium-4-carboxamide.
What is the SMILES notation for 1-[2-(4-butylanilino)-2-oxoethyl]piperidin-1-ium-4-carboxamide?
The canonical SMILES for 1-[2-(4-butylanilino)-2-oxoethyl]piperidin-1-ium-4-carboxamide is CCCCc1ccc(NC(=O)C[NH+]2CCC(C(N)=O)CC2)cc1.
What is the InChIKey of 1-[2-(4-butylanilino)-2-oxoethyl]piperidin-1-ium-4-carboxamide?
The InChIKey is KYJIRKUXMPHAPY-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H27N3O2/c1-2-3-4-14-5-7-16(8-6-14)20-17(22)13-21-11-9-15(10-12-21)18(19)23/h5-8,15H,2-4,9-13H2,1H3,(H2,19,23)(H,20,22)/p+1.
What are the key properties of 1-[2-(4-butylanilino)-2-oxoethyl]piperidin-1-ium-4-carboxamide?
1-[2-(4-butylanilino)-2-oxoethyl]piperidin-1-ium-4-carboxamide has a molecular weight of 318.44 g/mol, XLogP of 0.75, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-butylanilino)-2-oxoethyl]piperidin-1-ium-4-carboxamide is sourced from PubChem (CID 8531109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).