2-[4-[4-(butan-2-ylamino)piperidin-1-yl]phenyl]-1-pyrrolidin-1-ylethanone

C21H33N3O — CID 45169754

IUPAC2-[4-[4-(butan-2-ylamino)piperidin-1-yl]phenyl]-1-pyrrolidin-1-ylethanone
SMILESCCC(C)NC1CCN(c2ccc(CC(=O)N3CCCC3)cc2)CC1
InChIInChI=1S/C21H33N3O/c1-3-17(2)22-19-10-14-23(15-11-19)20-8-6-18(7-9-20)16-21(25)24-12-4-5-13-24/h6-9,17,19,22H,3-5,10-16H2,1-2H3
InChIKeyKMVKTHHWFKRADD-UHFFFAOYSA-N
MW343.52 g/mol
LogP3.21
Rot. Bonds6

About 2-[4-[4-(butan-2-ylamino)piperidin-1-yl]phenyl]-1-pyrrolidin-1-ylethanone

2-[4-[4-(butan-2-ylamino)piperidin-1-yl]phenyl]-1-pyrrolidin-1-ylethanone (PubChem CID 45169754) has the molecular formula C21H33N3O and a molecular weight of 343.52 g/mol. Its IUPAC name is 2-[4-[4-(butan-2-ylamino)piperidin-1-yl]phenyl]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[4-[4-(butan-2-ylamino)piperidin-1-yl]phenyl]-1-pyrrolidin-1-ylethanone
PubChem CID45169754
Molecular FormulaC21H33N3O
Molecular Weight343.52 g/mol
Exact Mass343.26
IUPAC Name2-[4-[4-(butan-2-ylamino)piperidin-1-yl]phenyl]-1-pyrrolidin-1-ylethanone
SMILESCCC(C)NC1CCN(c2ccc(CC(=O)N3CCCC3)cc2)CC1
InChIInChI=1S/C21H33N3O/c1-3-17(2)22-19-10-14-23(15-11-19)20-8-6-18(7-9-20)16-21(25)24-12-4-5-13-24/h6-9,17,19,22H,3-5,10-16H2,1-2H3
InChIKeyKMVKTHHWFKRADD-UHFFFAOYSA-N
XLogP3.21
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.52
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

2-[4-[4-(2-pyridin-3-yloxyethylamino)piperidin-1-yl]phenyl]-1-pyrrolidin-1-ylethanone
CID 126467509
2-[4-[4-[(1-ethylpyrrolidin-2-yl)methylamino]piperidin-1-yl]phenyl]-1-(4-hydroxypiperidin-1-yl)ethanone
CID 126463993
2-[4-[4-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]piperidin-1-yl]phenyl]-1-pyrrolidin-1-ylethanone
CID 118754156
2-[4-[4-[(3R)-3-methoxypiperidin-1-yl]piperidin-1-yl]phenyl]-1-pyrrolidin-1-ylethanone
CID 26339597
N-[4-[4-(butan-2-ylamino)piperidin-1-yl]phenyl]-2-fluorobenzamide
CID 45243203
2-(4-piperidin-1-ylphenyl)-1-thiomorpholin-4-ylethanone
CID 125472611
2-(4-methoxyphenyl)-1-[4-(4-piperidin-1-ylphenyl)piperazin-1-yl]ethanone
CID 113078995
N-butan-2-yl-1-[2-(4-methoxyphenyl)acetyl]piperidine-4-carboxamide
CID 113002840
1-[2-(4-morpholin-4-ylphenyl)acetyl]piperidine-4-carboxamide
CID 110675153
N-benzyl-2-[4-[4-(1-thiophen-3-ylpropan-2-ylamino)piperidin-1-yl]phenyl]acetamide
CID 45208129
1-[4-(1-aminoethyl)piperidin-1-yl]-2-(4-chlorophenyl)ethanone
CID 63596377
1-[3-(methylamino)piperidin-1-yl]-2-[4-(2-methylpropyl)phenyl]ethanone
CID 119491030

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(butan-2-ylamino)piperidin-1-yl]phenyl]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[4-[4-(butan-2-ylamino)piperidin-1-yl]phenyl]-1-pyrrolidin-1-ylethanone (CID 45169754) is 2-[4-[4-(butan-2-ylamino)piperidin-1-yl]phenyl]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[4-[4-(butan-2-ylamino)piperidin-1-yl]phenyl]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[4-[4-(butan-2-ylamino)piperidin-1-yl]phenyl]-1-pyrrolidin-1-ylethanone is CCC(C)NC1CCN(c2ccc(CC(=O)N3CCCC3)cc2)CC1.
What is the InChIKey of 2-[4-[4-(butan-2-ylamino)piperidin-1-yl]phenyl]-1-pyrrolidin-1-ylethanone?
The InChIKey is KMVKTHHWFKRADD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O/c1-3-17(2)22-19-10-14-23(15-11-19)20-8-6-18(7-9-20)16-21(25)24-12-4-5-13-24/h6-9,17,19,22H,3-5,10-16H2,1-2H3.
What are the key properties of 2-[4-[4-(butan-2-ylamino)piperidin-1-yl]phenyl]-1-pyrrolidin-1-ylethanone?
2-[4-[4-(butan-2-ylamino)piperidin-1-yl]phenyl]-1-pyrrolidin-1-ylethanone has a molecular weight of 343.52 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(butan-2-ylamino)piperidin-1-yl]phenyl]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 45169754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).