2-[4-[4-[(1-ethylpyrrolidin-2-yl)methylamino]piperidin-1-yl]phenyl]-1-(4-hydroxypiperidin-1-yl)ethanone

C25H40N4O2 — CID 126463993

IUPAC2-[4-[4-[(1-ethylpyrrolidin-2-yl)methylamino]piperidin-1-yl]phenyl]-1-(4-hydroxypiperidin-1-yl)ethanone
SMILESCCN1CCCC1CNC1CCN(c2ccc(CC(=O)N3CCC(O)CC3)cc2)CC1
InChIInChI=1S/C25H40N4O2/c1-2-27-13-3-4-23(27)19-26-21-9-14-28(15-10-21)22-7-5-20(6-8-22)18-25(31)29-16-11-24(30)12-17-29/h5-8,21,23-24,26,30H,2-4,9-19H2,1H3
InChIKeyDGHAJBHCDHWVHZ-UHFFFAOYSA-N
MW428.62 g/mol
LogP2.26
Rot. Bonds7

About 2-[4-[4-[(1-ethylpyrrolidin-2-yl)methylamino]piperidin-1-yl]phenyl]-1-(4-hydroxypiperidin-1-yl)ethanone

2-[4-[4-[(1-ethylpyrrolidin-2-yl)methylamino]piperidin-1-yl]phenyl]-1-(4-hydroxypiperidin-1-yl)ethanone (PubChem CID 126463993) has the molecular formula C25H40N4O2 and a molecular weight of 428.62 g/mol. Its IUPAC name is 2-[4-[4-[(1-ethylpyrrolidin-2-yl)methylamino]piperidin-1-yl]phenyl]-1-(4-hydroxypiperidin-1-yl)ethanone.

Molecular Properties

Compound Name2-[4-[4-[(1-ethylpyrrolidin-2-yl)methylamino]piperidin-1-yl]phenyl]-1-(4-hydroxypiperidin-1-yl)ethanone
PubChem CID126463993
Molecular FormulaC25H40N4O2
Molecular Weight428.62 g/mol
Exact Mass428.32
IUPAC Name2-[4-[4-[(1-ethylpyrrolidin-2-yl)methylamino]piperidin-1-yl]phenyl]-1-(4-hydroxypiperidin-1-yl)ethanone
SMILESCCN1CCCC1CNC1CCN(c2ccc(CC(=O)N3CCC(O)CC3)cc2)CC1
InChIInChI=1S/C25H40N4O2/c1-2-27-13-3-4-23(27)19-26-21-9-14-28(15-10-21)22-7-5-20(6-8-22)18-25(31)29-16-11-24(30)12-17-29/h5-8,21,23-24,26,30H,2-4,9-19H2,1H3
InChIKeyDGHAJBHCDHWVHZ-UHFFFAOYSA-N
XLogP2.26
TPSA59.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.62
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[4-(butan-2-ylamino)piperidin-1-yl]phenyl]-1-pyrrolidin-1-ylethanone
CID 45169754
1-ethyl-N-[(1-ethylpyrrolidin-2-yl)methyl]piperidin-4-amine
CID 43179038
2-(4-hydroxyphenyl)-1-(4-hydroxypiperidin-1-yl)ethanone
CID 43393427
2-[4-(aminomethyl)phenyl]-N-[(1-ethylpyrrolidin-2-yl)methyl]acetamide
CID 63589407
2-(4-butylphenyl)-1-(4-hydroxypiperidin-1-yl)ethanone
CID 43393419
1-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-(4-ethoxyphenyl)ethanone;hydrochloride
CID 119621601
N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]oxan-4-amine
CID 93218125
2-(4-bromophenyl)-1-[4-(cyclopropylmethylamino)piperidin-1-yl]ethanone;hydrochloride
CID 119623627
N-[(1-ethylpyrrolidin-2-yl)methyl]-1-methylazepan-4-amine
CID 65071094
1-ethyl-3-[4-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]phenyl]urea
CID 121061896
2-[4-[4-[(3R)-3-methoxypiperidin-1-yl]piperidin-1-yl]phenyl]-1-pyrrolidin-1-ylethanone
CID 26339597
2-[4-[4-(2-pyridin-3-yloxyethylamino)piperidin-1-yl]phenyl]-1-pyrrolidin-1-ylethanone
CID 126467509

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[(1-ethylpyrrolidin-2-yl)methylamino]piperidin-1-yl]phenyl]-1-(4-hydroxypiperidin-1-yl)ethanone?
The IUPAC name of 2-[4-[4-[(1-ethylpyrrolidin-2-yl)methylamino]piperidin-1-yl]phenyl]-1-(4-hydroxypiperidin-1-yl)ethanone (CID 126463993) is 2-[4-[4-[(1-ethylpyrrolidin-2-yl)methylamino]piperidin-1-yl]phenyl]-1-(4-hydroxypiperidin-1-yl)ethanone.
What is the SMILES notation for 2-[4-[4-[(1-ethylpyrrolidin-2-yl)methylamino]piperidin-1-yl]phenyl]-1-(4-hydroxypiperidin-1-yl)ethanone?
The canonical SMILES for 2-[4-[4-[(1-ethylpyrrolidin-2-yl)methylamino]piperidin-1-yl]phenyl]-1-(4-hydroxypiperidin-1-yl)ethanone is CCN1CCCC1CNC1CCN(c2ccc(CC(=O)N3CCC(O)CC3)cc2)CC1.
What is the InChIKey of 2-[4-[4-[(1-ethylpyrrolidin-2-yl)methylamino]piperidin-1-yl]phenyl]-1-(4-hydroxypiperidin-1-yl)ethanone?
The InChIKey is DGHAJBHCDHWVHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40N4O2/c1-2-27-13-3-4-23(27)19-26-21-9-14-28(15-10-21)22-7-5-20(6-8-22)18-25(31)29-16-11-24(30)12-17-29/h5-8,21,23-24,26,30H,2-4,9-19H2,1H3.
What are the key properties of 2-[4-[4-[(1-ethylpyrrolidin-2-yl)methylamino]piperidin-1-yl]phenyl]-1-(4-hydroxypiperidin-1-yl)ethanone?
2-[4-[4-[(1-ethylpyrrolidin-2-yl)methylamino]piperidin-1-yl]phenyl]-1-(4-hydroxypiperidin-1-yl)ethanone has a molecular weight of 428.62 g/mol, XLogP of 2.26, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[(1-ethylpyrrolidin-2-yl)methylamino]piperidin-1-yl]phenyl]-1-(4-hydroxypiperidin-1-yl)ethanone is sourced from PubChem (CID 126463993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).