tert-butyl N-[3-[[amino-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]propyl]-N-propan-2-ylcarbamate

C21H36N4O3 — CID 110936781

IUPACtert-butyl N-[3-[[amino-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]propyl]-N-propan-2-ylcarbamate
SMILESCOc1ccc(CCN/C(N)=N/CCCN(C(=O)OC(C)(C)C)C(C)C)cc1
InChIInChI=1S/C21H36N4O3/c1-16(2)25(20(26)28-21(3,4)5)15-7-13-23-19(22)24-14-12-17-8-10-18(27-6)11-9-17/h8-11,16H,7,12-15H2,1-6H3,(H3,22,23,24)
InChIKeyDEYWBPXSZMTDAJ-UHFFFAOYSA-N
MW392.54 g/mol
LogP3.18
Rot. Bonds9

About tert-butyl N-[3-[[amino-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]propyl]-N-propan-2-ylcarbamate

tert-butyl N-[3-[[amino-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]propyl]-N-propan-2-ylcarbamate (PubChem CID 110936781) has the molecular formula C21H36N4O3 and a molecular weight of 392.54 g/mol. Its IUPAC name is tert-butyl N-[3-[[amino-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]propyl]-N-propan-2-ylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[amino-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]propyl]-N-propan-2-ylcarbamate
PubChem CID110936781
Molecular FormulaC21H36N4O3
Molecular Weight392.54 g/mol
Exact Mass392.28
IUPAC Nametert-butyl N-[3-[[amino-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]propyl]-N-propan-2-ylcarbamate
SMILESCOc1ccc(CCN/C(N)=N/CCCN(C(=O)OC(C)(C)C)C(C)C)cc1
InChIInChI=1S/C21H36N4O3/c1-16(2)25(20(26)28-21(3,4)5)15-7-13-23-19(22)24-14-12-17-8-10-18(27-6)11-9-17/h8-11,16H,7,12-15H2,1-6H3,(H3,22,23,24)
InChIKeyDEYWBPXSZMTDAJ-UHFFFAOYSA-N
XLogP3.18
TPSA89.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.54
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

1-[2-(4-methoxyphenyl)ethyl]-2-(3-phenylpropyl)guanidine;hydroiodide
CID 110924943
N-[3-[[amino-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]propyl]cyclobutanecarboxamide
CID 111752348
tert-butyl N-[3-[[[amino-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]methyl]pentan-3-yl]carbamate;hydroiodide
CID 111498068
2-(3-ethoxy-4-methylpentyl)-1-[2-(4-methoxyphenyl)ethyl]guanidine
CID 111542698
1-[2-(4-methoxyphenyl)ethyl]-2-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 110927209
2-amino-N-[2-(4-methoxyphenyl)ethyl]propanamide
CID 24710031
3-amino-3-hydroxyimino-N-[2-(4-methoxyphenyl)ethyl]-2-methylpropanamide
CID 76924867
(2R)-2-hydroxy-N-[2-(4-methoxyphenyl)ethyl]propanamide
CID 175743514
tert-butyl N-[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl]-N-[2-oxo-2-(2-phenylethylamino)ethyl]carbamate
CID 10742955
tert-butyl N-[(S)-(4-methoxyphenyl)-sulfamoylmethyl]-N-(3-phenylpropyl)carbamate
CID 70037790
2-[4-[[[amino-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]methyl]phenoxy]-N-methylacetamide
CID 47091775
tert-butyl N-[3-[3-(4-methoxyphenyl)propanoylamino]propyl]-N-[6-[3-[3-(4-methoxyphenyl)propanoylamino]propyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexyl]carbamate
CID 86577062

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[amino-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]propyl]-N-propan-2-ylcarbamate?
The IUPAC name of tert-butyl N-[3-[[amino-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]propyl]-N-propan-2-ylcarbamate (CID 110936781) is tert-butyl N-[3-[[amino-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]propyl]-N-propan-2-ylcarbamate.
What is the SMILES notation for tert-butyl N-[3-[[amino-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]propyl]-N-propan-2-ylcarbamate?
The canonical SMILES for tert-butyl N-[3-[[amino-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]propyl]-N-propan-2-ylcarbamate is COc1ccc(CCN/C(N)=N/CCCN(C(=O)OC(C)(C)C)C(C)C)cc1.
What is the InChIKey of tert-butyl N-[3-[[amino-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]propyl]-N-propan-2-ylcarbamate?
The InChIKey is DEYWBPXSZMTDAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N4O3/c1-16(2)25(20(26)28-21(3,4)5)15-7-13-23-19(22)24-14-12-17-8-10-18(27-6)11-9-17/h8-11,16H,7,12-15H2,1-6H3,(H3,22,23,24).
What are the key properties of tert-butyl N-[3-[[amino-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]propyl]-N-propan-2-ylcarbamate?
tert-butyl N-[3-[[amino-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]propyl]-N-propan-2-ylcarbamate has a molecular weight of 392.54 g/mol, XLogP of 3.18, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[amino-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]propyl]-N-propan-2-ylcarbamate is sourced from PubChem (CID 110936781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).