tert-butyl 4-[1-(3-acetyloxypropyl)-2-aminobenzimidazol-5-yl]-3-oxopiperazine-1-carboxylate

C21H29N5O5 — CID 126688323

IUPACtert-butyl 4-[1-(3-acetyloxypropyl)-2-aminobenzimidazol-5-yl]-3-oxopiperazine-1-carboxylate
SMILESCC(=O)OCCCn1c(N)nc2cc(N3CCN(C(=O)OC(C)(C)C)CC3=O)ccc21
InChIInChI=1S/C21H29N5O5/c1-14(27)30-11-5-8-26-17-7-6-15(12-16(17)23-19(26)22)25-10-9-24(13-18(25)28)20(29)31-21(2,3)4/h6-7,12H,5,8-11,13H2,1-4H3,(H2,22,23)
InChIKeyQOXXQHXKVUHPKC-UHFFFAOYSA-N
MW431.49 g/mol
LogP2.16
Rot. Bonds5

About tert-butyl 4-[1-(3-acetyloxypropyl)-2-aminobenzimidazol-5-yl]-3-oxopiperazine-1-carboxylate

tert-butyl 4-[1-(3-acetyloxypropyl)-2-aminobenzimidazol-5-yl]-3-oxopiperazine-1-carboxylate (PubChem CID 126688323) has the molecular formula C21H29N5O5 and a molecular weight of 431.49 g/mol. Its IUPAC name is tert-butyl 4-[1-(3-acetyloxypropyl)-2-aminobenzimidazol-5-yl]-3-oxopiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-(3-acetyloxypropyl)-2-aminobenzimidazol-5-yl]-3-oxopiperazine-1-carboxylate
PubChem CID126688323
Molecular FormulaC21H29N5O5
Molecular Weight431.49 g/mol
Exact Mass431.22
IUPAC Nametert-butyl 4-[1-(3-acetyloxypropyl)-2-aminobenzimidazol-5-yl]-3-oxopiperazine-1-carboxylate
SMILESCC(=O)OCCCn1c(N)nc2cc(N3CCN(C(=O)OC(C)(C)C)CC3=O)ccc21
InChIInChI=1S/C21H29N5O5/c1-14(27)30-11-5-8-26-17-7-6-15(12-16(17)23-19(26)22)25-10-9-24(13-18(25)28)20(29)31-21(2,3)4/h6-7,12H,5,8-11,13H2,1-4H3,(H2,22,23)
InChIKeyQOXXQHXKVUHPKC-UHFFFAOYSA-N
XLogP2.16
TPSA119.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.49
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-(3-tert-butylphenyl)-3-oxopiperazine-1-carboxylate
CID 11688552
tert-butyl 4-[3-chloro-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]quinolin-6-yl]-3-oxopiperazine-1-carboxylate
CID 166485355
tert-butyl 2-[2-amino-5-(3-oxomorpholin-4-yl)benzimidazol-1-yl]acetate
CID 126705572
tert-butyl 4-[2-amino-5-(2-hydroxy-1,3-oxazinan-3-yl)benzimidazol-1-yl]butanoate
CID 156570655
tert-butyl 4-dibenzofuran-3-yl-3-oxopiperazine-1-carboxylate
CID 175785787
tert-butyl 6-(2-oxopyrrolidin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 143307369
[5-[4-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopiperazin-1-yl]-3-pyridinyl]boronic acid
CID 171482287
tert-butyl 4-(7-hydroxynaphthalen-1-yl)-3-oxopiperazine-1-carboxylate
CID 18009110
2-amino-1-butylbenzimidazole-5-carboxylic acid
CID 91671806
tert-butyl 4-(6-amino-4-methyl-3-pyridinyl)-3-oxopiperazine-1-carboxylate
CID 140876667
tert-butyl 4-imidazo[1,2-a]pyridin-2-yl-3-oxopiperazine-1-carboxylate
CID 162624837
tert-butyl 1-(1-methylindol-5-yl)-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxylate
CID 91026748

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-(3-acetyloxypropyl)-2-aminobenzimidazol-5-yl]-3-oxopiperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-(3-acetyloxypropyl)-2-aminobenzimidazol-5-yl]-3-oxopiperazine-1-carboxylate (CID 126688323) is tert-butyl 4-[1-(3-acetyloxypropyl)-2-aminobenzimidazol-5-yl]-3-oxopiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-(3-acetyloxypropyl)-2-aminobenzimidazol-5-yl]-3-oxopiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-(3-acetyloxypropyl)-2-aminobenzimidazol-5-yl]-3-oxopiperazine-1-carboxylate is CC(=O)OCCCn1c(N)nc2cc(N3CCN(C(=O)OC(C)(C)C)CC3=O)ccc21.
What is the InChIKey of tert-butyl 4-[1-(3-acetyloxypropyl)-2-aminobenzimidazol-5-yl]-3-oxopiperazine-1-carboxylate?
The InChIKey is QOXXQHXKVUHPKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O5/c1-14(27)30-11-5-8-26-17-7-6-15(12-16(17)23-19(26)22)25-10-9-24(13-18(25)28)20(29)31-21(2,3)4/h6-7,12H,5,8-11,13H2,1-4H3,(H2,22,23).
What are the key properties of tert-butyl 4-[1-(3-acetyloxypropyl)-2-aminobenzimidazol-5-yl]-3-oxopiperazine-1-carboxylate?
tert-butyl 4-[1-(3-acetyloxypropyl)-2-aminobenzimidazol-5-yl]-3-oxopiperazine-1-carboxylate has a molecular weight of 431.49 g/mol, XLogP of 2.16, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-(3-acetyloxypropyl)-2-aminobenzimidazol-5-yl]-3-oxopiperazine-1-carboxylate is sourced from PubChem (CID 126688323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).