(2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]propanamide

C23H29N3O3 — CID 9266134

IUPAC(2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]propanamide
SMILESCc1cccc(CN2CCN([C@@H](C)C(=O)Nc3ccc4c(c3)OCCO4)CC2)c1
InChIInChI=1S/C23H29N3O3/c1-17-4-3-5-19(14-17)16-25-8-10-26(11-9-25)18(2)23(27)24-20-6-7-21-22(15-20)29-13-12-28-21/h3-7,14-15,18H,8-13,16H2,1-2H3,(H,24,27)/t18-/m0/s1
InChIKeyGYQRCVLDKSJFEB-SFHVURJKSA-N
MW395.50 g/mol
LogP2.91
Rot. Bonds5

About (2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]propanamide

(2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]propanamide (PubChem CID 9266134) has the molecular formula C23H29N3O3 and a molecular weight of 395.50 g/mol. Its IUPAC name is (2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]propanamide.

Molecular Properties

Compound Name(2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]propanamide
PubChem CID9266134
Molecular FormulaC23H29N3O3
Molecular Weight395.50 g/mol
Exact Mass395.22
IUPAC Name(2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]propanamide
SMILESCc1cccc(CN2CCN([C@@H](C)C(=O)Nc3ccc4c(c3)OCCO4)CC2)c1
InChIInChI=1S/C23H29N3O3/c1-17-4-3-5-19(14-17)16-25-8-10-26(11-9-25)18(2)23(27)24-20-6-7-21-22(15-20)29-13-12-28-21/h3-7,14-15,18H,8-13,16H2,1-2H3,(H,24,27)/t18-/m0/s1
InChIKeyGYQRCVLDKSJFEB-SFHVURJKSA-N
XLogP2.91
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-benzylpiperazin-1-yl)-N-(3-methylphenyl)propanamide
CID 42858680
(2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-[2-(methylamino)-2-oxoethyl]piperazin-1-yl]propanamide
CID 8774520
2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-N-(3-nitrophenyl)propanamide
CID 46807813
(2R)-2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-N-(2,4,6-trimethylphenyl)propanamide
CID 9266285
2-(4-benzyl-1,4-diazepan-1-yl)-N-(3-methylphenyl)propanamide
CID 55506004
2-(azepan-1-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 51167641
(2R)-N-cyclopentyl-2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]propanamide
CID 9266173
N-[4-[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]propanoyl]phenyl]acetamide
CID 42916797
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(3-methylphenyl)methyl]piperidine-3-carboxamide
CID 43923161
(2R)-N-benzyl-2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]propanamide
CID 9266116
(2S)-N-benzyl-2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]propanamide
CID 9266113
(2S)-2-[4-[(6-chloroimidazo[1,2-a]pyridin-2-yl)methyl]piperazin-1-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 97204369

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]propanamide?
The IUPAC name of (2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]propanamide (CID 9266134) is (2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]propanamide.
What is the SMILES notation for (2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]propanamide?
The canonical SMILES for (2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]propanamide is Cc1cccc(CN2CCN([C@@H](C)C(=O)Nc3ccc4c(c3)OCCO4)CC2)c1.
What is the InChIKey of (2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]propanamide?
The InChIKey is GYQRCVLDKSJFEB-SFHVURJKSA-N. The full InChI is InChI=1S/C23H29N3O3/c1-17-4-3-5-19(14-17)16-25-8-10-26(11-9-25)18(2)23(27)24-20-6-7-21-22(15-20)29-13-12-28-21/h3-7,14-15,18H,8-13,16H2,1-2H3,(H,24,27)/t18-/m0/s1.
What are the key properties of (2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]propanamide?
(2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]propanamide has a molecular weight of 395.50 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]propanamide is sourced from PubChem (CID 9266134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).