(2S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[2-[(2S)-butan-2-yl]phenyl]propanamide

C25H33N3O3 — CID 8531315

IUPAC(2S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[2-[(2S)-butan-2-yl]phenyl]propanamide
SMILESCC[C@H](C)c1ccccc1NC(=O)[C@H](C)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C25H33N3O3/c1-4-18(2)21-7-5-6-8-22(21)26-25(29)19(3)28-13-11-27(12-14-28)16-20-9-10-23-24(15-20)31-17-30-23/h5-10,15,18-19H,4,11-14,16-17H2,1-3H3,(H,26,29)/t18-,19-/m0/s1
InChIKeyKTDQPUYBSGZJQE-OALUTQOASA-N
MW423.56 g/mol
LogP4.07
Rot. Bonds7

About (2S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[2-[(2S)-butan-2-yl]phenyl]propanamide

(2S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[2-[(2S)-butan-2-yl]phenyl]propanamide (PubChem CID 8531315) has the molecular formula C25H33N3O3 and a molecular weight of 423.56 g/mol. Its IUPAC name is (2S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[2-[(2S)-butan-2-yl]phenyl]propanamide.

Molecular Properties

Compound Name(2S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[2-[(2S)-butan-2-yl]phenyl]propanamide
PubChem CID8531315
Molecular FormulaC25H33N3O3
Molecular Weight423.56 g/mol
Exact Mass423.25
IUPAC Name(2S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[2-[(2S)-butan-2-yl]phenyl]propanamide
SMILESCC[C@H](C)c1ccccc1NC(=O)[C@H](C)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C25H33N3O3/c1-4-18(2)21-7-5-6-8-22(21)26-25(29)19(3)28-13-11-27(12-14-28)16-20-9-10-23-24(15-20)31-17-30-23/h5-10,15,18-19H,4,11-14,16-17H2,1-3H3,(H,26,29)/t18-,19-/m0/s1
InChIKeyKTDQPUYBSGZJQE-OALUTQOASA-N
XLogP4.07
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.56
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-N-[2-[(2R)-butan-2-yl]phenyl]-2-[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]propanamide
CID 9126979
(2S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(2-ethoxyphenyl)propanamide
CID 9444487
(2S)-2-(4-benzylpiperazin-1-yl)-N-[2-[(2S)-butan-2-yl]phenyl]propanamide
CID 9265096
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(5-chloro-2-methylphenyl)propanamide
CID 46631106
(2R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[(2S)-2-phenylbutyl]propanamide
CID 8546843
(2R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(methylcarbamoyl)propanamide
CID 8531278
(2R)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(4-cyanophenyl)propanamide
CID 2654990
N-(2-butan-2-ylphenyl)-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]propanamide
CID 55364692
2-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-N-(2-propan-2-ylphenyl)propanamide
CID 46663177
(2S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 30742953
4-(1,3-benzodioxol-5-ylmethyl)-N-(2-sulfanylphenyl)piperazine-1-carboxamide
CID 108886536
4-(1,3-benzodioxol-5-ylmethyl)-N-(1-phenylethyl)piperazine-1-carboxamide
CID 108988779

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[2-[(2S)-butan-2-yl]phenyl]propanamide?
The IUPAC name of (2S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[2-[(2S)-butan-2-yl]phenyl]propanamide (CID 8531315) is (2S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[2-[(2S)-butan-2-yl]phenyl]propanamide.
What is the SMILES notation for (2S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[2-[(2S)-butan-2-yl]phenyl]propanamide?
The canonical SMILES for (2S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[2-[(2S)-butan-2-yl]phenyl]propanamide is CC[C@H](C)c1ccccc1NC(=O)[C@H](C)N1CCN(Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of (2S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[2-[(2S)-butan-2-yl]phenyl]propanamide?
The InChIKey is KTDQPUYBSGZJQE-OALUTQOASA-N. The full InChI is InChI=1S/C25H33N3O3/c1-4-18(2)21-7-5-6-8-22(21)26-25(29)19(3)28-13-11-27(12-14-28)16-20-9-10-23-24(15-20)31-17-30-23/h5-10,15,18-19H,4,11-14,16-17H2,1-3H3,(H,26,29)/t18-,19-/m0/s1.
What are the key properties of (2S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[2-[(2S)-butan-2-yl]phenyl]propanamide?
(2S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[2-[(2S)-butan-2-yl]phenyl]propanamide has a molecular weight of 423.56 g/mol, XLogP of 4.07, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[2-[(2S)-butan-2-yl]phenyl]propanamide is sourced from PubChem (CID 8531315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).