tert-butyl 2-[[[N'-[(3,4-dimethoxyphenyl)methyl]carbamimidoyl]amino]methyl]piperidine-1-carboxylate

C21H34N4O4 — CID 111085925

IUPACtert-butyl 2-[[[N'-[(3,4-dimethoxyphenyl)methyl]carbamimidoyl]amino]methyl]piperidine-1-carboxylate
SMILESCOc1ccc(C/N=C(\N)NCC2CCCCN2C(=O)OC(C)(C)C)cc1OC
InChIInChI=1S/C21H34N4O4/c1-21(2,3)29-20(26)25-11-7-6-8-16(25)14-24-19(22)23-13-15-9-10-17(27-4)18(12-15)28-5/h9-10,12,16H,6-8,11,13-14H2,1-5H3,(H3,22,23,24)
InChIKeyHMKFDIBVUCTBKR-UHFFFAOYSA-N
MW406.53 g/mol
LogP2.90
Rot. Bonds6

About tert-butyl 2-[[[N'-[(3,4-dimethoxyphenyl)methyl]carbamimidoyl]amino]methyl]piperidine-1-carboxylate

tert-butyl 2-[[[N'-[(3,4-dimethoxyphenyl)methyl]carbamimidoyl]amino]methyl]piperidine-1-carboxylate (PubChem CID 111085925) has the molecular formula C21H34N4O4 and a molecular weight of 406.53 g/mol. Its IUPAC name is tert-butyl 2-[[[N'-[(3,4-dimethoxyphenyl)methyl]carbamimidoyl]amino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[[N'-[(3,4-dimethoxyphenyl)methyl]carbamimidoyl]amino]methyl]piperidine-1-carboxylate
PubChem CID111085925
Molecular FormulaC21H34N4O4
Molecular Weight406.53 g/mol
Exact Mass406.26
IUPAC Nametert-butyl 2-[[[N'-[(3,4-dimethoxyphenyl)methyl]carbamimidoyl]amino]methyl]piperidine-1-carboxylate
SMILESCOc1ccc(C/N=C(\N)NCC2CCCCN2C(=O)OC(C)(C)C)cc1OC
InChIInChI=1S/C21H34N4O4/c1-21(2,3)29-20(26)25-11-7-6-8-16(25)14-24-19(22)23-13-15-9-10-17(27-4)18(12-15)28-5/h9-10,12,16H,6-8,11,13-14H2,1-5H3,(H3,22,23,24)
InChIKeyHMKFDIBVUCTBKR-UHFFFAOYSA-N
XLogP2.90
TPSA98.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-[[[N'-(2-methylprop-2-enyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate
CID 111085931
methyl 5-[[[amino-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]methyl]-2-methoxybenzoate
CID 111063857
tert-butyl 2-[(3,4-dimethoxyphenyl)methylcarbamoyl]pyrrolidine-1-carboxylate
CID 4826015
tert-butyl 2-[[[amino(propylamino)methylidene]amino]methyl]piperidine-1-carboxylate
CID 111085901
tert-butyl N-[3-[[N'-[(3,4-dimethoxyphenyl)methyl]carbamimidoyl]amino]propyl]carbamate
CID 111044730
tert-butyl 2-[(3-amino-4-methoxyphenyl)methyl]pyrrolidine-1-carboxylate
CID 82279506
2-[(3,4-dimethoxyphenyl)methyl]-1-[(1-methylpiperidin-3-yl)methyl]guanidine
CID 111802064
2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(2-methylpiperidin-1-yl)ethyl]guanidine
CID 111056792
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(4-methoxy-3-methylphenyl)methyl]guanidine
CID 111095756
tert-butyl 2-(3,4-dimethoxyphenyl)piperidine-1-carboxylate
CID 102390009
tert-butyl 2-[[4-(hydroxymethyl)anilino]methyl]piperidine-1-carboxylate
CID 106634321
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(3-fluoro-4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111067081

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[[N'-[(3,4-dimethoxyphenyl)methyl]carbamimidoyl]amino]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[[[N'-[(3,4-dimethoxyphenyl)methyl]carbamimidoyl]amino]methyl]piperidine-1-carboxylate (CID 111085925) is tert-butyl 2-[[[N'-[(3,4-dimethoxyphenyl)methyl]carbamimidoyl]amino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[[[N'-[(3,4-dimethoxyphenyl)methyl]carbamimidoyl]amino]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[[[N'-[(3,4-dimethoxyphenyl)methyl]carbamimidoyl]amino]methyl]piperidine-1-carboxylate is COc1ccc(C/N=C(\N)NCC2CCCCN2C(=O)OC(C)(C)C)cc1OC.
What is the InChIKey of tert-butyl 2-[[[N'-[(3,4-dimethoxyphenyl)methyl]carbamimidoyl]amino]methyl]piperidine-1-carboxylate?
The InChIKey is HMKFDIBVUCTBKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O4/c1-21(2,3)29-20(26)25-11-7-6-8-16(25)14-24-19(22)23-13-15-9-10-17(27-4)18(12-15)28-5/h9-10,12,16H,6-8,11,13-14H2,1-5H3,(H3,22,23,24).
What are the key properties of tert-butyl 2-[[[N'-[(3,4-dimethoxyphenyl)methyl]carbamimidoyl]amino]methyl]piperidine-1-carboxylate?
tert-butyl 2-[[[N'-[(3,4-dimethoxyphenyl)methyl]carbamimidoyl]amino]methyl]piperidine-1-carboxylate has a molecular weight of 406.53 g/mol, XLogP of 2.90, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[[N'-[(3,4-dimethoxyphenyl)methyl]carbamimidoyl]amino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 111085925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).