tert-butyl 4-[N'-[3-[(4-methoxyphenyl)methoxy]propyl]carbamimidoyl]piperazine-1-carboxylate

C21H34N4O4 — CID 111099434

IUPACtert-butyl 4-[N'-[3-[(4-methoxyphenyl)methoxy]propyl]carbamimidoyl]piperazine-1-carboxylate
SMILESCOc1ccc(COCCC/N=C(\N)N2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C21H34N4O4/c1-21(2,3)29-20(26)25-13-11-24(12-14-25)19(22)23-10-5-15-28-16-17-6-8-18(27-4)9-7-17/h6-9H,5,10-16H2,1-4H3,(H2,22,23)
InChIKeyPXGDEWMCMCOCJL-UHFFFAOYSA-N
MW406.53 g/mol
LogP2.47
Rot. Bonds7

About tert-butyl 4-[N'-[3-[(4-methoxyphenyl)methoxy]propyl]carbamimidoyl]piperazine-1-carboxylate

tert-butyl 4-[N'-[3-[(4-methoxyphenyl)methoxy]propyl]carbamimidoyl]piperazine-1-carboxylate (PubChem CID 111099434) has the molecular formula C21H34N4O4 and a molecular weight of 406.53 g/mol. Its IUPAC name is tert-butyl 4-[N'-[3-[(4-methoxyphenyl)methoxy]propyl]carbamimidoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[N'-[3-[(4-methoxyphenyl)methoxy]propyl]carbamimidoyl]piperazine-1-carboxylate
PubChem CID111099434
Molecular FormulaC21H34N4O4
Molecular Weight406.53 g/mol
Exact Mass406.26
IUPAC Nametert-butyl 4-[N'-[3-[(4-methoxyphenyl)methoxy]propyl]carbamimidoyl]piperazine-1-carboxylate
SMILESCOc1ccc(COCCC/N=C(\N)N2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C21H34N4O4/c1-21(2,3)29-20(26)25-13-11-24(12-14-25)19(22)23-10-5-15-28-16-17-6-8-18(27-4)9-7-17/h6-9H,5,10-16H2,1-4H3,(H2,22,23)
InChIKeyPXGDEWMCMCOCJL-UHFFFAOYSA-N
XLogP2.47
TPSA89.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-[N'-[3-(4-methoxyphenoxy)propyl]carbamimidoyl]piperazine-1-carboxylate
CID 111079463
N'-[3-[(4-methoxyphenyl)methoxy]propyl]-4-methylpiperidine-1-carboximidamide;hydroiodide
CID 110935415
tert-butyl 4-[N'-(3-butoxypropyl)carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111025840
tert-butyl 4-[N'-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111084559
tert-butyl 4-[N'-(3-phenylpropyl)carbamimidoyl]piperazine-1-carboxylate
CID 111024926
tert-butyl 4-[N'-(5-oxo-5-phenylmethoxypentyl)carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 110028875
tert-butyl 4-[N'-[(4-hydroxyphenyl)methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111042055
tert-butyl 4-[N'-[3-(oxan-4-ylmethoxy)propyl]carbamimidoyl]piperazine-1-carboxylate
CID 111818504
tert-butyl 4-[N'-[2-(3-hydroxyphenyl)ethyl]carbamimidoyl]piperazine-1-carboxylate
CID 111089933
tert-butyl 4-[N'-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111058415
tert-butyl 4-[N'-[2-[(3-methoxybenzoyl)amino]ethyl]carbamimidoyl]piperazine-1-carboxylate
CID 111043070
tert-butyl 4-[N'-(3-methylsulfonylpropyl)carbamimidoyl]piperazine-1-carboxylate
CID 111067206

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[N'-[3-[(4-methoxyphenyl)methoxy]propyl]carbamimidoyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[N'-[3-[(4-methoxyphenyl)methoxy]propyl]carbamimidoyl]piperazine-1-carboxylate (CID 111099434) is tert-butyl 4-[N'-[3-[(4-methoxyphenyl)methoxy]propyl]carbamimidoyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[N'-[3-[(4-methoxyphenyl)methoxy]propyl]carbamimidoyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[N'-[3-[(4-methoxyphenyl)methoxy]propyl]carbamimidoyl]piperazine-1-carboxylate is COc1ccc(COCCC/N=C(\N)N2CCN(C(=O)OC(C)(C)C)CC2)cc1.
What is the InChIKey of tert-butyl 4-[N'-[3-[(4-methoxyphenyl)methoxy]propyl]carbamimidoyl]piperazine-1-carboxylate?
The InChIKey is PXGDEWMCMCOCJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O4/c1-21(2,3)29-20(26)25-13-11-24(12-14-25)19(22)23-10-5-15-28-16-17-6-8-18(27-4)9-7-17/h6-9H,5,10-16H2,1-4H3,(H2,22,23).
What are the key properties of tert-butyl 4-[N'-[3-[(4-methoxyphenyl)methoxy]propyl]carbamimidoyl]piperazine-1-carboxylate?
tert-butyl 4-[N'-[3-[(4-methoxyphenyl)methoxy]propyl]carbamimidoyl]piperazine-1-carboxylate has a molecular weight of 406.53 g/mol, XLogP of 2.47, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[N'-[3-[(4-methoxyphenyl)methoxy]propyl]carbamimidoyl]piperazine-1-carboxylate is sourced from PubChem (CID 111099434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).