(2S)-N-(4-bromophenyl)-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1,4-diium-1-yl]propanamide

C19H29BrN4O2+2 — CID 8774303

IUPAC(2S)-N-(4-bromophenyl)-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1,4-diium-1-yl]propanamide
SMILESC[C@@H](C(=O)Nc1ccc(Br)cc1)[NH+]1CC[NH+](CC(=O)N2CCCC2)CC1
InChIInChI=1S/C19H27BrN4O2/c1-15(19(26)21-17-6-4-16(20)5-7-17)23-12-10-22(11-13-23)14-18(25)24-8-2-3-9-24/h4-7,15H,2-3,8-14H2,1H3,(H,21,26)/p+2/t15-/m0/s1
InChIKeyWAHSWMUPWGLCGV-HNNXBMFYSA-P
MW425.37 g/mol
LogP-0.82
Rot. Bonds5

About (2S)-N-(4-bromophenyl)-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1,4-diium-1-yl]propanamide

(2S)-N-(4-bromophenyl)-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1,4-diium-1-yl]propanamide (PubChem CID 8774303) has the molecular formula C19H29BrN4O2+2 and a molecular weight of 425.37 g/mol. Its IUPAC name is (2S)-N-(4-bromophenyl)-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1,4-diium-1-yl]propanamide.

Molecular Properties

Compound Name(2S)-N-(4-bromophenyl)-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1,4-diium-1-yl]propanamide
PubChem CID8774303
Molecular FormulaC19H29BrN4O2+2
Molecular Weight425.37 g/mol
Exact Mass424.15
IUPAC Name(2S)-N-(4-bromophenyl)-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1,4-diium-1-yl]propanamide
SMILESC[C@@H](C(=O)Nc1ccc(Br)cc1)[NH+]1CC[NH+](CC(=O)N2CCCC2)CC1
InChIInChI=1S/C19H27BrN4O2/c1-15(19(26)21-17-6-4-16(20)5-7-17)23-12-10-22(11-13-23)14-18(25)24-8-2-3-9-24/h4-7,15H,2-3,8-14H2,1H3,(H,21,26)/p+2/t15-/m0/s1
InChIKeyWAHSWMUPWGLCGV-HNNXBMFYSA-P
XLogP-0.82
TPSA58.29 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.37
LogP ≤ 5-0.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1,4-diium-1-yl]-N-(4-propan-2-ylphenyl)propanamide
CID 8774331
(2R)-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1,4-diium-1-yl]-N-(2-phenylphenyl)propanamide
CID 8774325
(2R)-N-(4-fluorophenyl)-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1,4-diium-1-yl]-2-phenylacetamide
CID 8774337
N-(4-bromophenyl)-2-[4-(piperidine-1-carbonyl)piperazin-1-ium-1-yl]acetamide
CID 6958762
(2R)-2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazine-1,4-diium-1-yl]-N-(4-propan-2-ylphenyl)propanamide
CID 8774085
(2S)-2-(azepan-1-ium-1-yl)-N-(4-piperidin-1-ylphenyl)propanamide
CID 9267789
(2R)-2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazine-1,4-diium-1-yl]-N-phenylpropanamide
CID 8774135
(2R)-N-(4-ethylphenyl)-2-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazine-1,4-diium-1-yl]propanamide
CID 8774033
(2S)-N-(4-chlorophenyl)-2-[4-[2-(methylamino)-2-oxoethyl]piperazine-1,4-diium-1-yl]propanamide
CID 8774553
(2S)-N-(4-chlorophenyl)-2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]propanamide
CID 9435995
(2R)-2-(azepan-1-ium-1-yl)-N-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 9110381
N-(4-bromophenyl)azocane-1-carboxamide
CID 3245808

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4-bromophenyl)-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1,4-diium-1-yl]propanamide?
The IUPAC name of (2S)-N-(4-bromophenyl)-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1,4-diium-1-yl]propanamide (CID 8774303) is (2S)-N-(4-bromophenyl)-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1,4-diium-1-yl]propanamide.
What is the SMILES notation for (2S)-N-(4-bromophenyl)-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1,4-diium-1-yl]propanamide?
The canonical SMILES for (2S)-N-(4-bromophenyl)-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1,4-diium-1-yl]propanamide is C[C@@H](C(=O)Nc1ccc(Br)cc1)[NH+]1CC[NH+](CC(=O)N2CCCC2)CC1.
What is the InChIKey of (2S)-N-(4-bromophenyl)-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1,4-diium-1-yl]propanamide?
The InChIKey is WAHSWMUPWGLCGV-HNNXBMFYSA-P. The full InChI is InChI=1S/C19H27BrN4O2/c1-15(19(26)21-17-6-4-16(20)5-7-17)23-12-10-22(11-13-23)14-18(25)24-8-2-3-9-24/h4-7,15H,2-3,8-14H2,1H3,(H,21,26)/p+2/t15-/m0/s1.
What are the key properties of (2S)-N-(4-bromophenyl)-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1,4-diium-1-yl]propanamide?
(2S)-N-(4-bromophenyl)-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1,4-diium-1-yl]propanamide has a molecular weight of 425.37 g/mol, XLogP of -0.82, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(4-bromophenyl)-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1,4-diium-1-yl]propanamide is sourced from PubChem (CID 8774303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).