tert-butyl 4-[[1-[(3-butoxy-6-methyl-2-pyridinyl)methyl]benzimidazol-2-yl]amino]piperidine-1-carboxylate

C28H39N5O3 — CID 70320737

IUPACtert-butyl 4-[[1-[(3-butoxy-6-methyl-2-pyridinyl)methyl]benzimidazol-2-yl]amino]piperidine-1-carboxylate
SMILESCCCCOc1ccc(C)nc1Cn1c(NC2CCN(C(=O)OC(C)(C)C)CC2)nc2ccccc21
InChIInChI=1S/C28H39N5O3/c1-6-7-18-35-25-13-12-20(2)29-23(25)19-33-24-11-9-8-10-22(24)31-26(33)30-21-14-16-32(17-15-21)27(34)36-28(3,4)5/h8-13,21H,6-7,14-19H2,1-5H3,(H,30,31)
InChIKeyNHHUAEYCBIUWON-UHFFFAOYSA-N
MW493.65 g/mol
LogP5.78
Rot. Bonds8

About tert-butyl 4-[[1-[(3-butoxy-6-methyl-2-pyridinyl)methyl]benzimidazol-2-yl]amino]piperidine-1-carboxylate

tert-butyl 4-[[1-[(3-butoxy-6-methyl-2-pyridinyl)methyl]benzimidazol-2-yl]amino]piperidine-1-carboxylate (PubChem CID 70320737) has the molecular formula C28H39N5O3 and a molecular weight of 493.65 g/mol. Its IUPAC name is tert-butyl 4-[[1-[(3-butoxy-6-methyl-2-pyridinyl)methyl]benzimidazol-2-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[1-[(3-butoxy-6-methyl-2-pyridinyl)methyl]benzimidazol-2-yl]amino]piperidine-1-carboxylate
PubChem CID70320737
Molecular FormulaC28H39N5O3
Molecular Weight493.65 g/mol
Exact Mass493.31
IUPAC Nametert-butyl 4-[[1-[(3-butoxy-6-methyl-2-pyridinyl)methyl]benzimidazol-2-yl]amino]piperidine-1-carboxylate
SMILESCCCCOc1ccc(C)nc1Cn1c(NC2CCN(C(=O)OC(C)(C)C)CC2)nc2ccccc21
InChIInChI=1S/C28H39N5O3/c1-6-7-18-35-25-13-12-20(2)29-23(25)19-33-24-11-9-8-10-22(24)31-26(33)30-21-14-16-32(17-15-21)27(34)36-28(3,4)5/h8-13,21H,6-7,14-19H2,1-5H3,(H,30,31)
InChIKeyNHHUAEYCBIUWON-UHFFFAOYSA-N
XLogP5.78
TPSA81.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.65
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[[1-[(3-butoxy-6-methyl-2-pyridinyl)methyl]benzimidazol-2-yl]amino]piperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 4-[[1-[2-hydroxy-2-(6-methyl-2-pyridinyl)ethyl]benzimidazol-2-yl]amino]piperidine-1-carboxylate
CID 22711809
tert-butyl 3-[[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]amino]piperidine-1-carboxylate
CID 71634452
1-[[3-[2-(dimethylamino)ethoxy]-6-methyl-2-pyridinyl]methyl]-N-piperidin-4-ylbenzimidazol-2-amine
CID 142035219
tert-butyl 3-[[1-[(2-fluorophenyl)methyl]benzimidazol-2-yl]amino]pyrrolidine-1-carboxylate
CID 71629675
tert-butyl (3S)-3-[[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]amino]piperidine-1-carboxylate
CID 97171751
tert-butyl (3S)-3-[[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]amino]piperidine-1-carboxylate
CID 97171747
tert-butyl (3R)-3-[[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]amino]piperidine-1-carboxylate
CID 97171748
N-[1-(2-amino-3-methylbutyl)piperidin-4-yl]-1-[(3-ethoxy-6-methyl-2-pyridinyl)methyl]benzimidazol-2-amine;hydrate
CID 139939824
bis(ethyl 4-[[1-[(5-methylfuran-2-yl)methyl]benzimidazol-2-yl]amino]piperidine-1-carboxylate);hydrate
CID 70358450
tert-butyl 4-[(1-propylbenzimidazol-2-yl)carbamoyl]piperidine-1-carboxylate
CID 29322747
ethyl 4-[[1-[(5-ethoxycarbonylfuran-2-yl)methyl]benzimidazol-2-yl]amino]piperidine-1-carboxylate
CID 22009363
tert-butyl (3R)-3-[[[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]amino]methyl]piperidine-1-carboxylate
CID 97176417

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[1-[(3-butoxy-6-methyl-2-pyridinyl)methyl]benzimidazol-2-yl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[1-[(3-butoxy-6-methyl-2-pyridinyl)methyl]benzimidazol-2-yl]amino]piperidine-1-carboxylate (CID 70320737) is tert-butyl 4-[[1-[(3-butoxy-6-methyl-2-pyridinyl)methyl]benzimidazol-2-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[1-[(3-butoxy-6-methyl-2-pyridinyl)methyl]benzimidazol-2-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[1-[(3-butoxy-6-methyl-2-pyridinyl)methyl]benzimidazol-2-yl]amino]piperidine-1-carboxylate is CCCCOc1ccc(C)nc1Cn1c(NC2CCN(C(=O)OC(C)(C)C)CC2)nc2ccccc21.
What is the InChIKey of tert-butyl 4-[[1-[(3-butoxy-6-methyl-2-pyridinyl)methyl]benzimidazol-2-yl]amino]piperidine-1-carboxylate?
The InChIKey is NHHUAEYCBIUWON-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N5O3/c1-6-7-18-35-25-13-12-20(2)29-23(25)19-33-24-11-9-8-10-22(24)31-26(33)30-21-14-16-32(17-15-21)27(34)36-28(3,4)5/h8-13,21H,6-7,14-19H2,1-5H3,(H,30,31).
What are the key properties of tert-butyl 4-[[1-[(3-butoxy-6-methyl-2-pyridinyl)methyl]benzimidazol-2-yl]amino]piperidine-1-carboxylate?
tert-butyl 4-[[1-[(3-butoxy-6-methyl-2-pyridinyl)methyl]benzimidazol-2-yl]amino]piperidine-1-carboxylate has a molecular weight of 493.65 g/mol, XLogP of 5.78, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[1-[(3-butoxy-6-methyl-2-pyridinyl)methyl]benzimidazol-2-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 70320737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).