N-[2-[N-acetyl-4-(4-methylpiperidin-1-yl)anilino]ethyl]cyclobutanecarboxamide

C21H31N3O2 — CID 113062438

IUPACN-[2-[N-acetyl-4-(4-methylpiperidin-1-yl)anilino]ethyl]cyclobutanecarboxamide
SMILESCC(=O)N(CCNC(=O)C1CCC1)c1ccc(N2CCC(C)CC2)cc1
InChIInChI=1S/C21H31N3O2/c1-16-10-13-23(14-11-16)19-6-8-20(9-7-19)24(17(2)25)15-12-22-21(26)18-4-3-5-18/h6-9,16,18H,3-5,10-15H2,1-2H3,(H,22,26)
InChIKeyLHFMTESMJXXICK-UHFFFAOYSA-N
MW357.50 g/mol
LogP3.19
Rot. Bonds6

About N-[2-[N-acetyl-4-(4-methylpiperidin-1-yl)anilino]ethyl]cyclobutanecarboxamide

N-[2-[N-acetyl-4-(4-methylpiperidin-1-yl)anilino]ethyl]cyclobutanecarboxamide (PubChem CID 113062438) has the molecular formula C21H31N3O2 and a molecular weight of 357.50 g/mol. Its IUPAC name is N-[2-[N-acetyl-4-(4-methylpiperidin-1-yl)anilino]ethyl]cyclobutanecarboxamide.

Molecular Properties

Compound NameN-[2-[N-acetyl-4-(4-methylpiperidin-1-yl)anilino]ethyl]cyclobutanecarboxamide
PubChem CID113062438
Molecular FormulaC21H31N3O2
Molecular Weight357.50 g/mol
Exact Mass357.24
IUPAC NameN-[2-[N-acetyl-4-(4-methylpiperidin-1-yl)anilino]ethyl]cyclobutanecarboxamide
SMILESCC(=O)N(CCNC(=O)C1CCC1)c1ccc(N2CCC(C)CC2)cc1
InChIInChI=1S/C21H31N3O2/c1-16-10-13-23(14-11-16)19-6-8-20(9-7-19)24(17(2)25)15-12-22-21(26)18-4-3-5-18/h6-9,16,18H,3-5,10-15H2,1-2H3,(H,22,26)
InChIKeyLHFMTESMJXXICK-UHFFFAOYSA-N
XLogP3.19
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.50
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-[2-[N-acetyl-4-(4-methylpiperidin-1-yl)anilino]ethyl]cyclohexanecarboxamide
CID 113062418
N-[2-[N-acetyl-4-(4-methylpiperidin-1-yl)anilino]ethyl]-2-methylpropanamide
CID 113062414
tert-butyl N-[2-[N-acetyl-4-(4-methylpiperidin-1-yl)anilino]ethyl]carbamate
CID 113062437
N-[2-(N,4-diacetylanilino)ethyl]cyclobutanecarboxamide
CID 113061690
3-[N-acetyl-4-(4-methylpiperidin-1-yl)anilino]-N-[2-(dimethylamino)ethyl]propanamide
CID 113132121
N-[2-[N-acetyl-4-(4-methylpiperidin-1-yl)anilino]ethyl]thiophene-2-carboxamide
CID 113062423
N-[2-[N-acetyl-4-(4-methylpiperidin-1-yl)anilino]ethyl]furan-2-carboxamide
CID 113062422
N-[2-(N-acetyl-4-pyrrolidin-1-ylanilino)ethyl]propanamide
CID 113062300
N-[2-(N-acetyl-4-tert-butylanilino)ethyl]cyclohexanecarboxamide
CID 113059086
N-[2-(N-acetyl-4-propan-2-yloxyanilino)ethyl]cyclobutanecarboxamide
CID 113061127
N-[2-(N-acetyl-4-bromoanilino)ethyl]oxane-4-carboxamide
CID 113060376
N-[4-(4-methylpiperidin-1-yl)phenyl]-N-(3-morpholin-4-yl-3-oxopropyl)acetamide
CID 113132119

Frequently Asked Questions

What is the IUPAC name of N-[2-[N-acetyl-4-(4-methylpiperidin-1-yl)anilino]ethyl]cyclobutanecarboxamide?
The IUPAC name of N-[2-[N-acetyl-4-(4-methylpiperidin-1-yl)anilino]ethyl]cyclobutanecarboxamide (CID 113062438) is N-[2-[N-acetyl-4-(4-methylpiperidin-1-yl)anilino]ethyl]cyclobutanecarboxamide.
What is the SMILES notation for N-[2-[N-acetyl-4-(4-methylpiperidin-1-yl)anilino]ethyl]cyclobutanecarboxamide?
The canonical SMILES for N-[2-[N-acetyl-4-(4-methylpiperidin-1-yl)anilino]ethyl]cyclobutanecarboxamide is CC(=O)N(CCNC(=O)C1CCC1)c1ccc(N2CCC(C)CC2)cc1.
What is the InChIKey of N-[2-[N-acetyl-4-(4-methylpiperidin-1-yl)anilino]ethyl]cyclobutanecarboxamide?
The InChIKey is LHFMTESMJXXICK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O2/c1-16-10-13-23(14-11-16)19-6-8-20(9-7-19)24(17(2)25)15-12-22-21(26)18-4-3-5-18/h6-9,16,18H,3-5,10-15H2,1-2H3,(H,22,26).
What are the key properties of N-[2-[N-acetyl-4-(4-methylpiperidin-1-yl)anilino]ethyl]cyclobutanecarboxamide?
N-[2-[N-acetyl-4-(4-methylpiperidin-1-yl)anilino]ethyl]cyclobutanecarboxamide has a molecular weight of 357.50 g/mol, XLogP of 3.19, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[N-acetyl-4-(4-methylpiperidin-1-yl)anilino]ethyl]cyclobutanecarboxamide is sourced from PubChem (CID 113062438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).