tert-butyl 2-[[methyl-(6-nitro-1H-benzimidazol-2-yl)amino]methyl]piperidine-1-carboxylate

C19H27N5O4 — CID 71647542

IUPACtert-butyl 2-[[methyl-(6-nitro-1H-benzimidazol-2-yl)amino]methyl]piperidine-1-carboxylate
SMILESCN(CC1CCCCN1C(=O)OC(C)(C)C)c1nc2ccc([N+](=O)[O-])cc2[nH]1
InChIInChI=1S/C19H27N5O4/c1-19(2,3)28-18(25)23-10-6-5-7-14(23)12-22(4)17-20-15-9-8-13(24(26)27)11-16(15)21-17/h8-9,11,14H,5-7,10,12H2,1-4H3,(H,20,21)
InChIKeyCSBBCJFDHUNODE-UHFFFAOYSA-N
MW389.46 g/mol
LogP3.70
Rot. Bonds4

About tert-butyl 2-[[methyl-(6-nitro-1H-benzimidazol-2-yl)amino]methyl]piperidine-1-carboxylate

tert-butyl 2-[[methyl-(6-nitro-1H-benzimidazol-2-yl)amino]methyl]piperidine-1-carboxylate (PubChem CID 71647542) has the molecular formula C19H27N5O4 and a molecular weight of 389.46 g/mol. Its IUPAC name is tert-butyl 2-[[methyl-(6-nitro-1H-benzimidazol-2-yl)amino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[methyl-(6-nitro-1H-benzimidazol-2-yl)amino]methyl]piperidine-1-carboxylate
PubChem CID71647542
Molecular FormulaC19H27N5O4
Molecular Weight389.46 g/mol
Exact Mass389.21
IUPAC Nametert-butyl 2-[[methyl-(6-nitro-1H-benzimidazol-2-yl)amino]methyl]piperidine-1-carboxylate
SMILESCN(CC1CCCCN1C(=O)OC(C)(C)C)c1nc2ccc([N+](=O)[O-])cc2[nH]1
InChIInChI=1S/C19H27N5O4/c1-19(2,3)28-18(25)23-10-6-5-7-14(23)12-22(4)17-20-15-9-8-13(24(26)27)11-16(15)21-17/h8-9,11,14H,5-7,10,12H2,1-4H3,(H,20,21)
InChIKeyCSBBCJFDHUNODE-UHFFFAOYSA-N
XLogP3.70
TPSA104.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2R)-2-[[methyl-(5-nitro-1,3-benzothiazol-2-yl)amino]methyl]piperidine-1-carboxylate
CID 97167180
tert-butyl (2R)-2-[(6-nitro-1H-benzimidazol-2-yl)sulfanylmethyl]piperidine-1-carboxylate
CID 97031700
tert-butyl (2S)-2-[(6-nitro-1H-benzimidazol-2-yl)oxymethyl]pyrrolidine-1-carboxylate
CID 97172855
tert-butyl (2R)-2-[[1H-imidazo[4,5-b]pyridin-2-yl(methyl)amino]methyl]pyrrolidine-1-carboxylate
CID 97167488
tert-butyl (2S)-2-[(5-nitro-1,3-benzoxazol-2-yl)oxymethyl]piperidine-1-carboxylate
CID 97173584
tert-butyl (2S)-2-[[(S)-(6-nitroquinoxalin-2-yl)sulfinyl]methyl]piperidine-1-carboxylate
CID 97173784
tert-butyl 3-[[(6-nitro-1H-benzimidazol-2-yl)amino]methyl]piperidine-1-carboxylate
CID 71631132
tert-butyl (3R)-3-[[(6-nitro-1H-benzimidazol-2-yl)amino]methyl]pyrrolidine-1-carboxylate
CID 97171204
N-methyl-6-nitro-N-[[(3S)-pyrrolidin-3-yl]methyl]-1H-benzimidazol-2-amine
CID 97164612
tert-butyl (2S)-2-[(5-nitro-2-pyridinyl)oxymethyl]piperidine-1-carboxylate
CID 97173566
tert-butyl N-[[(2R)-1-(6-nitro-1H-benzimidazol-2-yl)pyrrolidin-2-yl]methyl]carbamate
CID 97174544
tert-butyl (2S)-2-[[(S)-(6-nitroquinoxalin-2-yl)sulfinyl]methyl]pyrrolidine-1-carboxylate
CID 97173052

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[methyl-(6-nitro-1H-benzimidazol-2-yl)amino]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[[methyl-(6-nitro-1H-benzimidazol-2-yl)amino]methyl]piperidine-1-carboxylate (CID 71647542) is tert-butyl 2-[[methyl-(6-nitro-1H-benzimidazol-2-yl)amino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[[methyl-(6-nitro-1H-benzimidazol-2-yl)amino]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[[methyl-(6-nitro-1H-benzimidazol-2-yl)amino]methyl]piperidine-1-carboxylate is CN(CC1CCCCN1C(=O)OC(C)(C)C)c1nc2ccc([N+](=O)[O-])cc2[nH]1.
What is the InChIKey of tert-butyl 2-[[methyl-(6-nitro-1H-benzimidazol-2-yl)amino]methyl]piperidine-1-carboxylate?
The InChIKey is CSBBCJFDHUNODE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O4/c1-19(2,3)28-18(25)23-10-6-5-7-14(23)12-22(4)17-20-15-9-8-13(24(26)27)11-16(15)21-17/h8-9,11,14H,5-7,10,12H2,1-4H3,(H,20,21).
What are the key properties of tert-butyl 2-[[methyl-(6-nitro-1H-benzimidazol-2-yl)amino]methyl]piperidine-1-carboxylate?
tert-butyl 2-[[methyl-(6-nitro-1H-benzimidazol-2-yl)amino]methyl]piperidine-1-carboxylate has a molecular weight of 389.46 g/mol, XLogP of 3.70, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[methyl-(6-nitro-1H-benzimidazol-2-yl)amino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 71647542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).