tert-butyl 4-[4-(3-aminopiperidin-4-yl)benzoyl]piperazine-1-carboxylate

C21H32N4O3 — CID 134321946

IUPACtert-butyl 4-[4-(3-aminopiperidin-4-yl)benzoyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)c2ccc(C3CCNCC3N)cc2)CC1
InChIInChI=1S/C21H32N4O3/c1-21(2,3)28-20(27)25-12-10-24(11-13-25)19(26)16-6-4-15(5-7-16)17-8-9-23-14-18(17)22/h4-7,17-18,23H,8-14,22H2,1-3H3
InChIKeyBQRYMSHTJXLXTO-UHFFFAOYSA-N
MW388.51 g/mol
LogP1.78
Rot. Bonds2

About tert-butyl 4-[4-(3-aminopiperidin-4-yl)benzoyl]piperazine-1-carboxylate

tert-butyl 4-[4-(3-aminopiperidin-4-yl)benzoyl]piperazine-1-carboxylate (PubChem CID 134321946) has the molecular formula C21H32N4O3 and a molecular weight of 388.51 g/mol. Its IUPAC name is tert-butyl 4-[4-(3-aminopiperidin-4-yl)benzoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-(3-aminopiperidin-4-yl)benzoyl]piperazine-1-carboxylate
PubChem CID134321946
Molecular FormulaC21H32N4O3
Molecular Weight388.51 g/mol
Exact Mass388.25
IUPAC Nametert-butyl 4-[4-(3-aminopiperidin-4-yl)benzoyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)c2ccc(C3CCNCC3N)cc2)CC1
InChIInChI=1S/C21H32N4O3/c1-21(2,3)28-20(27)25-12-10-24(11-13-25)19(26)16-6-4-15(5-7-16)17-8-9-23-14-18(17)22/h4-7,17-18,23H,8-14,22H2,1-3H3
InChIKeyBQRYMSHTJXLXTO-UHFFFAOYSA-N
XLogP1.78
TPSA87.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-[4-(3-aminopiperidin-4-yl)benzoyl]piperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-(3-aminopiperidin-4-yl)phenyl]-(4-methylpiperazin-1-yl)methanone
CID 123219834
tert-butyl 4-[4-(3-amino-1-azaspiro[5.10]hexadecan-4-yl)benzoyl]piperazine-1-carboxylate
CID 139435400
1-[4-(3-aminopiperidin-4-yl)phenyl]ethanone
CID 165483276
tert-butyl (3S,4R)-3-amino-4-(4-fluorophenyl)piperidine-1-carboxylate
CID 39872120
4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]benzenesulfonic acid
CID 171488527
tert-butyl (3R,4S)-4-amino-3-(4-fluorophenyl)piperidine-1-carboxylate
CID 58356142
tert-butyl 4-(4-carbamothioylphenyl)piperidine-1-carboxylate
CID 172570363
tert-butyl (3S,4R)-3-amino-4-(4-methoxyphenyl)piperidine-1-carboxylate
CID 39872159
benzoic acid;tert-butyl piperazine-1-carboxylate;[(3R)-3-methylpiperazin-1-yl]-phenylmethanone;phenyl(piperazin-1-yl)methanone
CID 161118548
tert-butyl 4-(4-propylbenzoyl)piperazine-1-carboxylate
CID 52755296
tert-butyl (3R,4R)-3-amino-4-pyridin-4-ylpiperidine-1-carboxylate
CID 97357623
tert-butyl 4-piperidin-4-ylpiperidine-1-carboxylate;hydrochloride
CID 19349778

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(3-aminopiperidin-4-yl)benzoyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-(3-aminopiperidin-4-yl)benzoyl]piperazine-1-carboxylate (CID 134321946) is tert-butyl 4-[4-(3-aminopiperidin-4-yl)benzoyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-(3-aminopiperidin-4-yl)benzoyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-(3-aminopiperidin-4-yl)benzoyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C(=O)c2ccc(C3CCNCC3N)cc2)CC1.
What is the InChIKey of tert-butyl 4-[4-(3-aminopiperidin-4-yl)benzoyl]piperazine-1-carboxylate?
The InChIKey is BQRYMSHTJXLXTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O3/c1-21(2,3)28-20(27)25-12-10-24(11-13-25)19(26)16-6-4-15(5-7-16)17-8-9-23-14-18(17)22/h4-7,17-18,23H,8-14,22H2,1-3H3.
What are the key properties of tert-butyl 4-[4-(3-aminopiperidin-4-yl)benzoyl]piperazine-1-carboxylate?
tert-butyl 4-[4-(3-aminopiperidin-4-yl)benzoyl]piperazine-1-carboxylate has a molecular weight of 388.51 g/mol, XLogP of 1.78, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(3-aminopiperidin-4-yl)benzoyl]piperazine-1-carboxylate is sourced from PubChem (CID 134321946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).