amino 4-[4-(3-butyl-2-oxobenzimidazol-1-yl)piperidin-1-yl]piperidine-1-carboxylate

C22H33N5O3 — CID 142929776

IUPACamino 4-[4-(3-butyl-2-oxobenzimidazol-1-yl)piperidin-1-yl]piperidine-1-carboxylate
SMILESCCCCn1c(=O)n(C2CCN(C3CCN(C(=O)ON)CC3)CC2)c2ccccc21
InChIInChI=1S/C22H33N5O3/c1-2-3-12-26-19-6-4-5-7-20(19)27(21(26)28)18-10-13-24(14-11-18)17-8-15-25(16-9-17)22(29)30-23/h4-7,17-18H,2-3,8-16,23H2,1H3
InChIKeyATZCDJYKYNLPLG-UHFFFAOYSA-N
MW415.54 g/mol
LogP2.71
Rot. Bonds5

About amino 4-[4-(3-butyl-2-oxobenzimidazol-1-yl)piperidin-1-yl]piperidine-1-carboxylate

amino 4-[4-(3-butyl-2-oxobenzimidazol-1-yl)piperidin-1-yl]piperidine-1-carboxylate (PubChem CID 142929776) has the molecular formula C22H33N5O3 and a molecular weight of 415.54 g/mol. Its IUPAC name is amino 4-[4-(3-butyl-2-oxobenzimidazol-1-yl)piperidin-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nameamino 4-[4-(3-butyl-2-oxobenzimidazol-1-yl)piperidin-1-yl]piperidine-1-carboxylate
PubChem CID142929776
Molecular FormulaC22H33N5O3
Molecular Weight415.54 g/mol
Exact Mass415.26
IUPAC Nameamino 4-[4-(3-butyl-2-oxobenzimidazol-1-yl)piperidin-1-yl]piperidine-1-carboxylate
SMILESCCCCn1c(=O)n(C2CCN(C3CCN(C(=O)ON)CC3)CC2)c2ccccc21
InChIInChI=1S/C22H33N5O3/c1-2-3-12-26-19-6-4-5-7-20(19)27(21(26)28)18-10-13-24(14-11-18)17-8-15-25(16-9-17)22(29)30-23/h4-7,17-18H,2-3,8-16,23H2,1H3
InChIKeyATZCDJYKYNLPLG-UHFFFAOYSA-N
XLogP2.71
TPSA85.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.54
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[3-(3-bromopropyl)-2-oxobenzimidazol-1-yl]piperidine-1-carboxylate
CID 71650694
tert-butyl 4-[3-[4-(2-chlorophenyl)butyl]-2-oxobenzimidazol-1-yl]piperidine-1-carboxylate
CID 174224744
[(2S)-2-(dibenzylamino)propyl] 4-(3-benzyl-2-oxobenzimidazol-1-yl)piperidine-1-carboxylate
CID 25191964
[(2S)-2-(dibenzylamino)-3-phenylpropyl] 4-[3-(2-aminoethyl)-2-oxobenzimidazol-1-yl]piperidine-1-carboxylate
CID 87567835
ethyl 3-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]pyrrolidine-1-carboxylate
CID 24969821
2-[4-[4-(3-butyl-2-oxobenzimidazol-1-yl)piperidin-1-yl]butyl]-5-chloro-1,1-dioxo-1,2-benzothiazol-3-one
CID 18695969
4-[3-(3-aminopropyl)-2-oxobenzimidazol-1-yl]-N-benzhydrylpiperidine-1-carbothioamide
CID 10207158
1-(3-methoxypropyl)-3-[1-(1-methylpiperidine-4-carbonyl)piperidin-4-yl]benzimidazol-2-one;4-methylpyridin-2-amine
CID 142839975
1-methyl-3-nonylbenzimidazol-2-one
CID 116621127
1-[1-(4-chlorobutyl)piperidin-4-yl]-3-(4-phenylbutyl)benzimidazol-2-one
CID 174229465
ethyl 4-(4-naphthalen-1-ylpiperidin-1-yl)piperidine-1-carboxylate
CID 24770902
ethyl 4-(4-phenylpiperazin-1-yl)piperidine-1-carboxylate
CID 3469280

Frequently Asked Questions

What is the IUPAC name of amino 4-[4-(3-butyl-2-oxobenzimidazol-1-yl)piperidin-1-yl]piperidine-1-carboxylate?
The IUPAC name of amino 4-[4-(3-butyl-2-oxobenzimidazol-1-yl)piperidin-1-yl]piperidine-1-carboxylate (CID 142929776) is amino 4-[4-(3-butyl-2-oxobenzimidazol-1-yl)piperidin-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for amino 4-[4-(3-butyl-2-oxobenzimidazol-1-yl)piperidin-1-yl]piperidine-1-carboxylate?
The canonical SMILES for amino 4-[4-(3-butyl-2-oxobenzimidazol-1-yl)piperidin-1-yl]piperidine-1-carboxylate is CCCCn1c(=O)n(C2CCN(C3CCN(C(=O)ON)CC3)CC2)c2ccccc21.
What is the InChIKey of amino 4-[4-(3-butyl-2-oxobenzimidazol-1-yl)piperidin-1-yl]piperidine-1-carboxylate?
The InChIKey is ATZCDJYKYNLPLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N5O3/c1-2-3-12-26-19-6-4-5-7-20(19)27(21(26)28)18-10-13-24(14-11-18)17-8-15-25(16-9-17)22(29)30-23/h4-7,17-18H,2-3,8-16,23H2,1H3.
What are the key properties of amino 4-[4-(3-butyl-2-oxobenzimidazol-1-yl)piperidin-1-yl]piperidine-1-carboxylate?
amino 4-[4-(3-butyl-2-oxobenzimidazol-1-yl)piperidin-1-yl]piperidine-1-carboxylate has a molecular weight of 415.54 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for amino 4-[4-(3-butyl-2-oxobenzimidazol-1-yl)piperidin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 142929776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).