N-[(2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-hydroxy-1-oxopropan-2-yl]-3-benzoylbenzamide

C29H29N3O6 — CID 6723606

IUPACN-[(2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-hydroxy-1-oxopropan-2-yl]-3-benzoylbenzamide
SMILESO=C(N[C@@H](CO)C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)c1cccc(C(=O)c2ccccc2)c1
InChIInChI=1S/C29H29N3O6/c33-18-24(30-28(35)23-8-4-7-22(16-23)27(34)21-5-2-1-3-6-21)29(36)32-13-11-31(12-14-32)17-20-9-10-25-26(15-20)38-19-37-25/h1-10,15-16,24,33H,11-14,17-19H2,(H,30,35)/t24-/m0/s1
InChIKeyDLPVZWRTIFNOML-DEOSSOPVSA-N
MW515.57 g/mol
LogP2.08
Rot. Bonds8

About N-[(2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-hydroxy-1-oxopropan-2-yl]-3-benzoylbenzamide

N-[(2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-hydroxy-1-oxopropan-2-yl]-3-benzoylbenzamide (PubChem CID 6723606) has the molecular formula C29H29N3O6 and a molecular weight of 515.57 g/mol. Its IUPAC name is N-[(2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-hydroxy-1-oxopropan-2-yl]-3-benzoylbenzamide.

Molecular Properties

Compound NameN-[(2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-hydroxy-1-oxopropan-2-yl]-3-benzoylbenzamide
PubChem CID6723606
Molecular FormulaC29H29N3O6
Molecular Weight515.57 g/mol
Exact Mass515.21
IUPAC NameN-[(2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-hydroxy-1-oxopropan-2-yl]-3-benzoylbenzamide
SMILESO=C(N[C@@H](CO)C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)c1cccc(C(=O)c2ccccc2)c1
InChIInChI=1S/C29H29N3O6/c33-18-24(30-28(35)23-8-4-7-22(16-23)27(34)21-5-2-1-3-6-21)29(36)32-13-11-31(12-14-32)17-20-9-10-25-26(15-20)38-19-37-25/h1-10,15-16,24,33H,11-14,17-19H2,(H,30,35)/t24-/m0/s1
InChIKeyDLPVZWRTIFNOML-DEOSSOPVSA-N
XLogP2.08
TPSA108.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.57
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-hydroxy-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 6724675
N-[1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-hydroxy-1-oxopropan-2-yl]-3,4,5-trimethoxybenzamide
CID 5142724
N-[1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-hydroxy-1-oxopropan-2-yl]-3-hydroxy-5-(morpholin-4-ylmethyl)benzamide
CID 4160067
3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-N-(1-phenylethyl)benzamide
CID 42858745
benzyl 4-[2-[(3-benzoylbenzoyl)amino]-3-hydroxypropanoyl]-1,4-diazepane-1-carboxylate
CID 4605541
4-(1,3-benzodioxol-5-ylmethyl)-N-(1-phenylethyl)piperazine-1-carboxamide
CID 108988779
N-[(2S)-3-hydroxy-1-morpholin-4-yl-1-oxopropan-2-yl]benzamide
CID 6724167
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(1-phenylethylamino)ethanone
CID 78694659
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-phenoxyethanone
CID 1112885
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]ethanone
CID 31489552
N-[(2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-hydroxy-1-oxopropan-2-yl]-4-methoxybenzenesulfonamide
CID 6724365
2-amino-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-methylbutan-1-one
CID 42695320

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-hydroxy-1-oxopropan-2-yl]-3-benzoylbenzamide?
The IUPAC name of N-[(2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-hydroxy-1-oxopropan-2-yl]-3-benzoylbenzamide (CID 6723606) is N-[(2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-hydroxy-1-oxopropan-2-yl]-3-benzoylbenzamide.
What is the SMILES notation for N-[(2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-hydroxy-1-oxopropan-2-yl]-3-benzoylbenzamide?
The canonical SMILES for N-[(2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-hydroxy-1-oxopropan-2-yl]-3-benzoylbenzamide is O=C(N[C@@H](CO)C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)c1cccc(C(=O)c2ccccc2)c1.
What is the InChIKey of N-[(2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-hydroxy-1-oxopropan-2-yl]-3-benzoylbenzamide?
The InChIKey is DLPVZWRTIFNOML-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H29N3O6/c33-18-24(30-28(35)23-8-4-7-22(16-23)27(34)21-5-2-1-3-6-21)29(36)32-13-11-31(12-14-32)17-20-9-10-25-26(15-20)38-19-37-25/h1-10,15-16,24,33H,11-14,17-19H2,(H,30,35)/t24-/m0/s1.
What are the key properties of N-[(2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-hydroxy-1-oxopropan-2-yl]-3-benzoylbenzamide?
N-[(2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-hydroxy-1-oxopropan-2-yl]-3-benzoylbenzamide has a molecular weight of 515.57 g/mol, XLogP of 2.08, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-hydroxy-1-oxopropan-2-yl]-3-benzoylbenzamide is sourced from PubChem (CID 6723606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).