tert-butyl 3-[[bis[(3-methyl-2-pyridinyl)methyl]amino]methyl]azetidine-1-carboxylate

C23H32N4O2 — CID 67272262

IUPACtert-butyl 3-[[bis[(3-methyl-2-pyridinyl)methyl]amino]methyl]azetidine-1-carboxylate
SMILESCc1cccnc1CN(Cc1ncccc1C)CC1CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C23H32N4O2/c1-17-8-6-10-24-20(17)15-26(16-21-18(2)9-7-11-25-21)12-19-13-27(14-19)22(28)29-23(3,4)5/h6-11,19H,12-16H2,1-5H3
InChIKeyHOXNMZHUUYMDFN-UHFFFAOYSA-N
MW396.54 g/mol
LogP3.96
Rot. Bonds6

About tert-butyl 3-[[bis[(3-methyl-2-pyridinyl)methyl]amino]methyl]azetidine-1-carboxylate

tert-butyl 3-[[bis[(3-methyl-2-pyridinyl)methyl]amino]methyl]azetidine-1-carboxylate (PubChem CID 67272262) has the molecular formula C23H32N4O2 and a molecular weight of 396.54 g/mol. Its IUPAC name is tert-butyl 3-[[bis[(3-methyl-2-pyridinyl)methyl]amino]methyl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[bis[(3-methyl-2-pyridinyl)methyl]amino]methyl]azetidine-1-carboxylate
PubChem CID67272262
Molecular FormulaC23H32N4O2
Molecular Weight396.54 g/mol
Exact Mass396.25
IUPAC Nametert-butyl 3-[[bis[(3-methyl-2-pyridinyl)methyl]amino]methyl]azetidine-1-carboxylate
SMILESCc1cccnc1CN(Cc1ncccc1C)CC1CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C23H32N4O2/c1-17-8-6-10-24-20(17)15-26(16-21-18(2)9-7-11-25-21)12-19-13-27(14-19)22(28)29-23(3,4)5/h6-11,19H,12-16H2,1-5H3
InChIKeyHOXNMZHUUYMDFN-UHFFFAOYSA-N
XLogP3.96
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.54
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 4-[[bis[(3-methyl-2-pyridinyl)methyl]amino]methyl]piperidine-1-carboxylate
CID 67271625
tert-butyl 3-(2-pyrimidin-2-ylethyl)azetidine-1-carboxylate
CID 152975023
tert-butyl 4-[(3-methyl-2-pyridinyl)methylamino]piperidine-1-carboxylate
CID 67272176
tert-butyl 6-[(3-methyl-2-pyridinyl)methylamino]-3,5-dihydro-2H-pyrazine-4-carboxylate
CID 103398152
tert-butyl 3-[[N'-methyl-N-[(3-methyl-2-pyridinyl)methyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109465555
tert-butyl 3-[(2-methylphenyl)methyl]azetidine-1-carboxylate
CID 156785826
tert-butyl 3-[(dibenzylamino)methyl]-5-hydroxypiperidine-1-carboxylate
CID 167717614
tert-butyl 3-(2-chloro-2-pyrimidin-2-ylethyl)azetidine-1-carboxylate
CID 153181556
tert-butyl 3-[[[2-(trifluoromethyl)pyridine-3-carbonyl]amino]methyl]azetidine-1-carboxylate
CID 171785762
tert-butyl (3S,5R)-3,5-dimethyl-4-(pyrimidin-2-ylmethyl)piperazine-1-carboxylate
CID 100617259
tert-butyl (3S)-3-(pyrimidin-2-ylmethyl)piperidine-1-carboxylate
CID 129390877
tert-butyl (3R)-3-[[(2-methyl-3-pyridinyl)methylamino]methyl]pyrrolidine-1-carboxylate
CID 97351178

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[bis[(3-methyl-2-pyridinyl)methyl]amino]methyl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[bis[(3-methyl-2-pyridinyl)methyl]amino]methyl]azetidine-1-carboxylate (CID 67272262) is tert-butyl 3-[[bis[(3-methyl-2-pyridinyl)methyl]amino]methyl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[bis[(3-methyl-2-pyridinyl)methyl]amino]methyl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[bis[(3-methyl-2-pyridinyl)methyl]amino]methyl]azetidine-1-carboxylate is Cc1cccnc1CN(Cc1ncccc1C)CC1CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[[bis[(3-methyl-2-pyridinyl)methyl]amino]methyl]azetidine-1-carboxylate?
The InChIKey is HOXNMZHUUYMDFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O2/c1-17-8-6-10-24-20(17)15-26(16-21-18(2)9-7-11-25-21)12-19-13-27(14-19)22(28)29-23(3,4)5/h6-11,19H,12-16H2,1-5H3.
What are the key properties of tert-butyl 3-[[bis[(3-methyl-2-pyridinyl)methyl]amino]methyl]azetidine-1-carboxylate?
tert-butyl 3-[[bis[(3-methyl-2-pyridinyl)methyl]amino]methyl]azetidine-1-carboxylate has a molecular weight of 396.54 g/mol, XLogP of 3.96, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[bis[(3-methyl-2-pyridinyl)methyl]amino]methyl]azetidine-1-carboxylate is sourced from PubChem (CID 67272262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).