tert-butyl 4-[3-(1H-benzimidazol-2-ylamino)propylcarbamoyl]piperidine-1-carboxylate

C21H31N5O3 — CID 122179075

IUPACtert-butyl 4-[3-(1H-benzimidazol-2-ylamino)propylcarbamoyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)NCCCNc2nc3ccccc3[nH]2)CC1
InChIInChI=1S/C21H31N5O3/c1-21(2,3)29-20(28)26-13-9-15(10-14-26)18(27)22-11-6-12-23-19-24-16-7-4-5-8-17(16)25-19/h4-5,7-8,15H,6,9-14H2,1-3H3,(H,22,27)(H2,23,24,25)
InChIKeyUISZAYMGVJNPMQ-UHFFFAOYSA-N
MW401.51 g/mol
LogP3.13
Rot. Bonds6

About tert-butyl 4-[3-(1H-benzimidazol-2-ylamino)propylcarbamoyl]piperidine-1-carboxylate

tert-butyl 4-[3-(1H-benzimidazol-2-ylamino)propylcarbamoyl]piperidine-1-carboxylate (PubChem CID 122179075) has the molecular formula C21H31N5O3 and a molecular weight of 401.51 g/mol. Its IUPAC name is tert-butyl 4-[3-(1H-benzimidazol-2-ylamino)propylcarbamoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-(1H-benzimidazol-2-ylamino)propylcarbamoyl]piperidine-1-carboxylate
PubChem CID122179075
Molecular FormulaC21H31N5O3
Molecular Weight401.51 g/mol
Exact Mass401.24
IUPAC Nametert-butyl 4-[3-(1H-benzimidazol-2-ylamino)propylcarbamoyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)NCCCNc2nc3ccccc3[nH]2)CC1
InChIInChI=1S/C21H31N5O3/c1-21(2,3)29-20(28)26-13-9-15(10-14-26)18(27)22-11-6-12-23-19-24-16-7-4-5-8-17(16)25-19/h4-5,7-8,15H,6,9-14H2,1-3H3,(H,22,27)(H2,23,24,25)
InChIKeyUISZAYMGVJNPMQ-UHFFFAOYSA-N
XLogP3.13
TPSA99.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-(1H-benzimidazol-2-ylamino)propylcarbamoyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-(1H-benzimidazol-2-ylamino)propylcarbamoyl]piperidine-1-carboxylate (CID 122179075) is tert-butyl 4-[3-(1H-benzimidazol-2-ylamino)propylcarbamoyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-(1H-benzimidazol-2-ylamino)propylcarbamoyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-(1H-benzimidazol-2-ylamino)propylcarbamoyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C(=O)NCCCNc2nc3ccccc3[nH]2)CC1.
What is the InChIKey of tert-butyl 4-[3-(1H-benzimidazol-2-ylamino)propylcarbamoyl]piperidine-1-carboxylate?
The InChIKey is UISZAYMGVJNPMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O3/c1-21(2,3)29-20(28)26-13-9-15(10-14-26)18(27)22-11-6-12-23-19-24-16-7-4-5-8-17(16)25-19/h4-5,7-8,15H,6,9-14H2,1-3H3,(H,22,27)(H2,23,24,25).
What are the key properties of tert-butyl 4-[3-(1H-benzimidazol-2-ylamino)propylcarbamoyl]piperidine-1-carboxylate?
tert-butyl 4-[3-(1H-benzimidazol-2-ylamino)propylcarbamoyl]piperidine-1-carboxylate has a molecular weight of 401.51 g/mol, XLogP of 3.13, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-(1H-benzimidazol-2-ylamino)propylcarbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 122179075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).