[(2S)-1-oxo-1-(propylamino)propan-2-yl] 2-(4-benzylpiperazin-1-yl)acetate

C19H29N3O3 — CID 95635747

IUPAC[(2S)-1-oxo-1-(propylamino)propan-2-yl] 2-(4-benzylpiperazin-1-yl)acetate
SMILESCCCNC(=O)[C@H](C)OC(=O)CN1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C19H29N3O3/c1-3-9-20-19(24)16(2)25-18(23)15-22-12-10-21(11-13-22)14-17-7-5-4-6-8-17/h4-8,16H,3,9-15H2,1-2H3,(H,20,24)/t16-/m0/s1
InChIKeyVULYWVYJDFVPRR-INIZCTEOSA-N
MW347.46 g/mol
LogP1.26
Rot. Bonds8

About [(2S)-1-oxo-1-(propylamino)propan-2-yl] 2-(4-benzylpiperazin-1-yl)acetate

[(2S)-1-oxo-1-(propylamino)propan-2-yl] 2-(4-benzylpiperazin-1-yl)acetate (PubChem CID 95635747) has the molecular formula C19H29N3O3 and a molecular weight of 347.46 g/mol. Its IUPAC name is [(2S)-1-oxo-1-(propylamino)propan-2-yl] 2-(4-benzylpiperazin-1-yl)acetate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-(propylamino)propan-2-yl] 2-(4-benzylpiperazin-1-yl)acetate
PubChem CID95635747
Molecular FormulaC19H29N3O3
Molecular Weight347.46 g/mol
Exact Mass347.22
IUPAC Name[(2S)-1-oxo-1-(propylamino)propan-2-yl] 2-(4-benzylpiperazin-1-yl)acetate
SMILESCCCNC(=O)[C@H](C)OC(=O)CN1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C19H29N3O3/c1-3-9-20-19(24)16(2)25-18(23)15-22-12-10-21(11-13-22)14-17-7-5-4-6-8-17/h4-8,16H,3,9-15H2,1-2H3,(H,20,24)/t16-/m0/s1
InChIKeyVULYWVYJDFVPRR-INIZCTEOSA-N
XLogP1.26
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-N-[2-(4-benzylpiperazin-1-yl)ethyl]-2-phenylmethoxypropanamide
CID 39301136
ethyl 2-[4-benzyl-7,10-bis(2-ethoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 14031656
[(2R)-1-hydrazinyl-1-oxopropan-2-yl] 2-(4-phenylpiperazin-1-yl)acetate
CID 99906797
1-(4-benzylpiperazin-1-yl)butan-2-one
CID 22120198
2-(4-benzylpiperazin-1-yl)-N-[2-(ethylamino)ethyl]acetamide
CID 119505382
(2R)-2-(4-benzylpiperazin-1-yl)-N-(2-phenylethyl)propanamide
CID 1439293
1-(4-benzylpiperazin-1-yl)propan-2-one
CID 60649722
(2R)-2-(4-benzylpiperazin-1-yl)-N-(2-methoxyethyl)propanamide
CID 9275184
2-(4-benzylpiperazin-1-yl)-N-[2-(methylamino)ethyl]acetamide
CID 119500637
N-[2-(4-benzylpiperazin-1-yl)ethyl]-2-phenylpentanamide
CID 134014925
(2S)-2-amino-N-[2-(4-benzylpiperazin-1-yl)ethyl]butanamide;trihydrochloride
CID 119900995
2-(4-benzylpiperazin-1-yl)-N-(3-phenylpropyl)propanamide
CID 11793239

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-(propylamino)propan-2-yl] 2-(4-benzylpiperazin-1-yl)acetate?
The IUPAC name of [(2S)-1-oxo-1-(propylamino)propan-2-yl] 2-(4-benzylpiperazin-1-yl)acetate (CID 95635747) is [(2S)-1-oxo-1-(propylamino)propan-2-yl] 2-(4-benzylpiperazin-1-yl)acetate.
What is the SMILES notation for [(2S)-1-oxo-1-(propylamino)propan-2-yl] 2-(4-benzylpiperazin-1-yl)acetate?
The canonical SMILES for [(2S)-1-oxo-1-(propylamino)propan-2-yl] 2-(4-benzylpiperazin-1-yl)acetate is CCCNC(=O)[C@H](C)OC(=O)CN1CCN(Cc2ccccc2)CC1.
What is the InChIKey of [(2S)-1-oxo-1-(propylamino)propan-2-yl] 2-(4-benzylpiperazin-1-yl)acetate?
The InChIKey is VULYWVYJDFVPRR-INIZCTEOSA-N. The full InChI is InChI=1S/C19H29N3O3/c1-3-9-20-19(24)16(2)25-18(23)15-22-12-10-21(11-13-22)14-17-7-5-4-6-8-17/h4-8,16H,3,9-15H2,1-2H3,(H,20,24)/t16-/m0/s1.
What are the key properties of [(2S)-1-oxo-1-(propylamino)propan-2-yl] 2-(4-benzylpiperazin-1-yl)acetate?
[(2S)-1-oxo-1-(propylamino)propan-2-yl] 2-(4-benzylpiperazin-1-yl)acetate has a molecular weight of 347.46 g/mol, XLogP of 1.26, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-(propylamino)propan-2-yl] 2-(4-benzylpiperazin-1-yl)acetate is sourced from PubChem (CID 95635747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).