2-cyclobutylidene-N-[3-[4-[3-(methylaminomethyl)phenyl]piperidine-1-carbonyl]phenyl]acetamide

C26H31N3O2 — CID 163833537

IUPAC2-cyclobutylidene-N-[3-[4-[3-(methylaminomethyl)phenyl]piperidine-1-carbonyl]phenyl]acetamide
SMILESCNCc1cccc(C2CCN(C(=O)c3cccc(NC(=O)C=C4CCC4)c3)CC2)c1
InChIInChI=1S/C26H31N3O2/c1-27-18-20-7-3-8-22(15-20)21-11-13-29(14-12-21)26(31)23-9-4-10-24(17-23)28-25(30)16-19-5-2-6-19/h3-4,7-10,15-17,21,27H,2,5-6,11-14,18H2,1H3,(H,28,30)
InChIKeyOFSWZJDHGIRYOU-UHFFFAOYSA-N
MW417.55 g/mol
LogP4.47
Rot. Bonds6

About 2-cyclobutylidene-N-[3-[4-[3-(methylaminomethyl)phenyl]piperidine-1-carbonyl]phenyl]acetamide

2-cyclobutylidene-N-[3-[4-[3-(methylaminomethyl)phenyl]piperidine-1-carbonyl]phenyl]acetamide (PubChem CID 163833537) has the molecular formula C26H31N3O2 and a molecular weight of 417.55 g/mol. Its IUPAC name is 2-cyclobutylidene-N-[3-[4-[3-(methylaminomethyl)phenyl]piperidine-1-carbonyl]phenyl]acetamide.

Molecular Properties

Compound Name2-cyclobutylidene-N-[3-[4-[3-(methylaminomethyl)phenyl]piperidine-1-carbonyl]phenyl]acetamide
PubChem CID163833537
Molecular FormulaC26H31N3O2
Molecular Weight417.55 g/mol
Exact Mass417.24
IUPAC Name2-cyclobutylidene-N-[3-[4-[3-(methylaminomethyl)phenyl]piperidine-1-carbonyl]phenyl]acetamide
SMILESCNCc1cccc(C2CCN(C(=O)c3cccc(NC(=O)C=C4CCC4)c3)CC2)c1
InChIInChI=1S/C26H31N3O2/c1-27-18-20-7-3-8-22(15-20)21-11-13-29(14-12-21)26(31)23-9-4-10-24(17-23)28-25(30)16-19-5-2-6-19/h3-4,7-10,15-17,21,27H,2,5-6,11-14,18H2,1H3,(H,28,30)
InChIKeyOFSWZJDHGIRYOU-UHFFFAOYSA-N
XLogP4.47
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.55
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[[3-[1-(3-aminobenzoyl)piperidin-4-yl]phenyl]methyl]carbamate;benzyl N-[[3-[1-[3-[(2-cyclobutylideneacetyl)amino]benzoyl]piperidin-4-yl]phenyl]methyl]carbamate;2-cyclobutylideneacetic acid
CID 159661066
[3-[1-[3-(2,3-dihydroxypropanoylamino)benzoyl]piperidin-4-yl]phenyl]methylcarbamic acid
CID 67116102
1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-2-[3-[4-[3-(methylaminomethyl)phenyl]piperidine-1-carbonyl]phenoxy]ethanone
CID 90368271
1-[3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]phenyl]-3-(2-oxocyclobutyl)urea
CID 67115231
N-[[3-[1-(3-aminobenzoyl)piperidin-4-yl]phenyl]methyl]carbamate
CID 86725196
(3,4-dihydroxyphenyl)-[4-[3-(ethylaminomethyl)phenyl]piperidin-1-yl]methanone
CID 163533823
[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-(3-benzylphenyl)methanone
CID 139986726
(3-ethylphenyl)-(4-phenylpiperidin-1-yl)methanone
CID 90124178
benzyl N-[3-[4-(4-cyanophenyl)piperidine-1-carbonyl]phenyl]carbamate
CID 24988181
[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-(3-hydroxyphenyl)methanone
CID 23587339
N-[3-(4-phenylpiperidine-1-carbonyl)phenyl]ethanesulfonamide
CID 24672674
(1R,2R,4S,5S,6R)-N-[3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]phenyl]-5,6-dihydroxybicyclo[2.2.2]octane-2-carboxamide
CID 67115205

Frequently Asked Questions

What is the IUPAC name of 2-cyclobutylidene-N-[3-[4-[3-(methylaminomethyl)phenyl]piperidine-1-carbonyl]phenyl]acetamide?
The IUPAC name of 2-cyclobutylidene-N-[3-[4-[3-(methylaminomethyl)phenyl]piperidine-1-carbonyl]phenyl]acetamide (CID 163833537) is 2-cyclobutylidene-N-[3-[4-[3-(methylaminomethyl)phenyl]piperidine-1-carbonyl]phenyl]acetamide.
What is the SMILES notation for 2-cyclobutylidene-N-[3-[4-[3-(methylaminomethyl)phenyl]piperidine-1-carbonyl]phenyl]acetamide?
The canonical SMILES for 2-cyclobutylidene-N-[3-[4-[3-(methylaminomethyl)phenyl]piperidine-1-carbonyl]phenyl]acetamide is CNCc1cccc(C2CCN(C(=O)c3cccc(NC(=O)C=C4CCC4)c3)CC2)c1.
What is the InChIKey of 2-cyclobutylidene-N-[3-[4-[3-(methylaminomethyl)phenyl]piperidine-1-carbonyl]phenyl]acetamide?
The InChIKey is OFSWZJDHGIRYOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O2/c1-27-18-20-7-3-8-22(15-20)21-11-13-29(14-12-21)26(31)23-9-4-10-24(17-23)28-25(30)16-19-5-2-6-19/h3-4,7-10,15-17,21,27H,2,5-6,11-14,18H2,1H3,(H,28,30).
What are the key properties of 2-cyclobutylidene-N-[3-[4-[3-(methylaminomethyl)phenyl]piperidine-1-carbonyl]phenyl]acetamide?
2-cyclobutylidene-N-[3-[4-[3-(methylaminomethyl)phenyl]piperidine-1-carbonyl]phenyl]acetamide has a molecular weight of 417.55 g/mol, XLogP of 4.47, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclobutylidene-N-[3-[4-[3-(methylaminomethyl)phenyl]piperidine-1-carbonyl]phenyl]acetamide is sourced from PubChem (CID 163833537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).