(2R)-2-(4-butyl-3-oxopiperazin-1-yl)-N-[3-[(3-ethylphenyl)methylamino]propyl]propanamide

C23H38N4O2 — CID 142242040

IUPAC(2R)-2-(4-butyl-3-oxopiperazin-1-yl)-N-[3-[(3-ethylphenyl)methylamino]propyl]propanamide
SMILESCCCCN1CCN([C@H](C)C(=O)NCCCNCc2cccc(CC)c2)CC1=O
InChIInChI=1S/C23H38N4O2/c1-4-6-13-26-14-15-27(18-22(26)28)19(3)23(29)25-12-8-11-24-17-21-10-7-9-20(5-2)16-21/h7,9-10,16,19,24H,4-6,8,11-15,17-18H2,1-3H3,(H,25,29)/t19-/m1/s1
InChIKeyAVRIRQHJBNUNIT-LJQANCHMSA-N
MW402.58 g/mol
LogP2.18
Rot. Bonds12

About (2R)-2-(4-butyl-3-oxopiperazin-1-yl)-N-[3-[(3-ethylphenyl)methylamino]propyl]propanamide

(2R)-2-(4-butyl-3-oxopiperazin-1-yl)-N-[3-[(3-ethylphenyl)methylamino]propyl]propanamide (PubChem CID 142242040) has the molecular formula C23H38N4O2 and a molecular weight of 402.58 g/mol. Its IUPAC name is (2R)-2-(4-butyl-3-oxopiperazin-1-yl)-N-[3-[(3-ethylphenyl)methylamino]propyl]propanamide.

Molecular Properties

Compound Name(2R)-2-(4-butyl-3-oxopiperazin-1-yl)-N-[3-[(3-ethylphenyl)methylamino]propyl]propanamide
PubChem CID142242040
Molecular FormulaC23H38N4O2
Molecular Weight402.58 g/mol
Exact Mass402.30
IUPAC Name(2R)-2-(4-butyl-3-oxopiperazin-1-yl)-N-[3-[(3-ethylphenyl)methylamino]propyl]propanamide
SMILESCCCCN1CCN([C@H](C)C(=O)NCCCNCc2cccc(CC)c2)CC1=O
InChIInChI=1S/C23H38N4O2/c1-4-6-13-26-14-15-27(18-22(26)28)19(3)23(29)25-12-8-11-24-17-21-10-7-9-20(5-2)16-21/h7,9-10,16,19,24H,4-6,8,11-15,17-18H2,1-3H3,(H,25,29)/t19-/m1/s1
InChIKeyAVRIRQHJBNUNIT-LJQANCHMSA-N
XLogP2.18
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.58
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-N-[3-[(3-ethylphenyl)methylamino]propyl]acetamide
CID 142205419
N-[3-[(3-ethylphenyl)methylamino]propyl]benzamide
CID 142242535
2-(4-butyl-2-oxopiperazin-1-yl)-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]acetamide
CID 21085407
N-[3-[(3-ethylphenyl)methylamino]propyl]pyridine-3-carboxamide
CID 142242395
N-[[3-[(octylamino)methyl]phenyl]methyl]octan-1-amine
CID 10784784
N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(2,3-dioxo-4-pentylpiperazin-1-yl)acetamide
CID 69025610
1-[4-(3-ethylphenyl)-3-methylbutyl]pyrrolidin-2-one
CID 146604531
N-butyl-2-(4-oxopiperidin-1-yl)propanamide
CID 43112432
N-[[3-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]methyl]propan-1-amine
CID 62433616
N-[(3-ethylphenyl)methyl]ethanamine
CID 79003665
(2R)-2-[4-[2-(butylamino)-2-oxoethyl]piperazin-1-yl]-N-(4-ethylphenyl)propanamide
CID 8774372
1-(2,6-diethylphenyl)-3-[3-(2-oxopyrrolidin-1-yl)propyl]thiourea
CID 4998012

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4-butyl-3-oxopiperazin-1-yl)-N-[3-[(3-ethylphenyl)methylamino]propyl]propanamide?
The IUPAC name of (2R)-2-(4-butyl-3-oxopiperazin-1-yl)-N-[3-[(3-ethylphenyl)methylamino]propyl]propanamide (CID 142242040) is (2R)-2-(4-butyl-3-oxopiperazin-1-yl)-N-[3-[(3-ethylphenyl)methylamino]propyl]propanamide.
What is the SMILES notation for (2R)-2-(4-butyl-3-oxopiperazin-1-yl)-N-[3-[(3-ethylphenyl)methylamino]propyl]propanamide?
The canonical SMILES for (2R)-2-(4-butyl-3-oxopiperazin-1-yl)-N-[3-[(3-ethylphenyl)methylamino]propyl]propanamide is CCCCN1CCN([C@H](C)C(=O)NCCCNCc2cccc(CC)c2)CC1=O.
What is the InChIKey of (2R)-2-(4-butyl-3-oxopiperazin-1-yl)-N-[3-[(3-ethylphenyl)methylamino]propyl]propanamide?
The InChIKey is AVRIRQHJBNUNIT-LJQANCHMSA-N. The full InChI is InChI=1S/C23H38N4O2/c1-4-6-13-26-14-15-27(18-22(26)28)19(3)23(29)25-12-8-11-24-17-21-10-7-9-20(5-2)16-21/h7,9-10,16,19,24H,4-6,8,11-15,17-18H2,1-3H3,(H,25,29)/t19-/m1/s1.
What are the key properties of (2R)-2-(4-butyl-3-oxopiperazin-1-yl)-N-[3-[(3-ethylphenyl)methylamino]propyl]propanamide?
(2R)-2-(4-butyl-3-oxopiperazin-1-yl)-N-[3-[(3-ethylphenyl)methylamino]propyl]propanamide has a molecular weight of 402.58 g/mol, XLogP of 2.18, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(4-butyl-3-oxopiperazin-1-yl)-N-[3-[(3-ethylphenyl)methylamino]propyl]propanamide is sourced from PubChem (CID 142242040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).