(2S)-N-(4-bromophenyl)-2-[4-[2-(cyclopropylamino)-2-oxoethyl]piperazin-1-yl]propanamide

C18H25BrN4O2 — CID 30998316

IUPAC(2S)-N-(4-bromophenyl)-2-[4-[2-(cyclopropylamino)-2-oxoethyl]piperazin-1-yl]propanamide
SMILESC[C@@H](C(=O)Nc1ccc(Br)cc1)N1CCN(CC(=O)NC2CC2)CC1
InChIInChI=1S/C18H25BrN4O2/c1-13(18(25)21-16-4-2-14(19)3-5-16)23-10-8-22(9-11-23)12-17(24)20-15-6-7-15/h2-5,13,15H,6-12H2,1H3,(H,20,24)(H,21,25)/t13-/m0/s1
InChIKeySMEQNZSEPXSDGA-ZDUSSCGKSA-N
MW409.33 g/mol
LogP1.67
Rot. Bonds6

About (2S)-N-(4-bromophenyl)-2-[4-[2-(cyclopropylamino)-2-oxoethyl]piperazin-1-yl]propanamide

(2S)-N-(4-bromophenyl)-2-[4-[2-(cyclopropylamino)-2-oxoethyl]piperazin-1-yl]propanamide (PubChem CID 30998316) has the molecular formula C18H25BrN4O2 and a molecular weight of 409.33 g/mol. Its IUPAC name is (2S)-N-(4-bromophenyl)-2-[4-[2-(cyclopropylamino)-2-oxoethyl]piperazin-1-yl]propanamide.

Molecular Properties

Compound Name(2S)-N-(4-bromophenyl)-2-[4-[2-(cyclopropylamino)-2-oxoethyl]piperazin-1-yl]propanamide
PubChem CID30998316
Molecular FormulaC18H25BrN4O2
Molecular Weight409.33 g/mol
Exact Mass408.12
IUPAC Name(2S)-N-(4-bromophenyl)-2-[4-[2-(cyclopropylamino)-2-oxoethyl]piperazin-1-yl]propanamide
SMILESC[C@@H](C(=O)Nc1ccc(Br)cc1)N1CCN(CC(=O)NC2CC2)CC1
InChIInChI=1S/C18H25BrN4O2/c1-13(18(25)21-16-4-2-14(19)3-5-16)23-10-8-22(9-11-23)12-17(24)20-15-6-7-15/h2-5,13,15H,6-12H2,1H3,(H,20,24)(H,21,25)/t13-/m0/s1
InChIKeySMEQNZSEPXSDGA-ZDUSSCGKSA-N
XLogP1.67
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.33
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[4-[2-(cyclopropylamino)-2-oxoethyl]piperazin-1-yl]-N-(4-methylphenyl)propanamide
CID 30739585
(2R)-2-[4-[2-(cyclopropylamino)-2-oxoethyl]piperazin-1-yl]-N-(4-fluorophenyl)propanamide
CID 30736100
(2R)-2-[4-[2-(cyclopropylamino)-2-oxoethyl]piperazin-1-yl]-N-(3,5-dichlorophenyl)propanamide
CID 30740405
N-(3-chlorophenyl)-2-[4-[2-(cyclopropylamino)-2-oxoethyl]piperazin-1-yl]propanamide
CID 86908959
2-[4-[2-(cyclopropylamino)-2-oxoethyl]piperazin-1-yl]-N-pyrimidin-2-ylpropanamide
CID 78833853
(2S)-N-(3-chloro-4-cyanophenyl)-2-[4-[2-(cyclopropylamino)-2-oxoethyl]piperazin-1-yl]propanamide
CID 30956056
N-(4-bromophenyl)-2-(4-propan-2-ylpiperazin-1-yl)acetamide
CID 34773243
(2S)-2-[4-[2-(cyclopropylamino)-2-oxoethyl]piperazin-1-yl]-N-(2-fluorophenyl)propanamide
CID 30736259
(2S)-2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]-N-(4-fluorophenyl)propanamide
CID 9435992
(2S)-N-cyclohexyl-2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]propanamide
CID 51626907
2-[4-[2-(4-bromoanilino)-2-oxoethyl]piperazin-1-yl]-N-cyclopropyl-2-oxoacetamide
CID 60512931
(2R)-N-(4-bromophenyl)-2-[4-[[(2S)-oxolan-2-yl]methyl]piperazin-1-yl]propanamide
CID 9461104

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4-bromophenyl)-2-[4-[2-(cyclopropylamino)-2-oxoethyl]piperazin-1-yl]propanamide?
The IUPAC name of (2S)-N-(4-bromophenyl)-2-[4-[2-(cyclopropylamino)-2-oxoethyl]piperazin-1-yl]propanamide (CID 30998316) is (2S)-N-(4-bromophenyl)-2-[4-[2-(cyclopropylamino)-2-oxoethyl]piperazin-1-yl]propanamide.
What is the SMILES notation for (2S)-N-(4-bromophenyl)-2-[4-[2-(cyclopropylamino)-2-oxoethyl]piperazin-1-yl]propanamide?
The canonical SMILES for (2S)-N-(4-bromophenyl)-2-[4-[2-(cyclopropylamino)-2-oxoethyl]piperazin-1-yl]propanamide is C[C@@H](C(=O)Nc1ccc(Br)cc1)N1CCN(CC(=O)NC2CC2)CC1.
What is the InChIKey of (2S)-N-(4-bromophenyl)-2-[4-[2-(cyclopropylamino)-2-oxoethyl]piperazin-1-yl]propanamide?
The InChIKey is SMEQNZSEPXSDGA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H25BrN4O2/c1-13(18(25)21-16-4-2-14(19)3-5-16)23-10-8-22(9-11-23)12-17(24)20-15-6-7-15/h2-5,13,15H,6-12H2,1H3,(H,20,24)(H,21,25)/t13-/m0/s1.
What are the key properties of (2S)-N-(4-bromophenyl)-2-[4-[2-(cyclopropylamino)-2-oxoethyl]piperazin-1-yl]propanamide?
(2S)-N-(4-bromophenyl)-2-[4-[2-(cyclopropylamino)-2-oxoethyl]piperazin-1-yl]propanamide has a molecular weight of 409.33 g/mol, XLogP of 1.67, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(4-bromophenyl)-2-[4-[2-(cyclopropylamino)-2-oxoethyl]piperazin-1-yl]propanamide is sourced from PubChem (CID 30998316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).