tert-butyl N-[3-[[N'-[[4-(butylcarbamoyl)phenyl]methyl]-N-ethylcarbamimidoyl]amino]propyl]carbamate

C23H39N5O3 — CID 111886903

IUPACtert-butyl N-[3-[[N'-[[4-(butylcarbamoyl)phenyl]methyl]-N-ethylcarbamimidoyl]amino]propyl]carbamate
SMILESCCCCNC(=O)c1ccc(C/N=C(\NCC)NCCCNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C23H39N5O3/c1-6-8-14-25-20(29)19-12-10-18(11-13-19)17-28-21(24-7-2)26-15-9-16-27-22(30)31-23(3,4)5/h10-13H,6-9,14-17H2,1-5H3,(H,25,29)(H,27,30)(H2,24,26,28)
InChIKeyZGEFDUAAXZFSDE-UHFFFAOYSA-N
MW433.60 g/mol
LogP3.19
Rot. Bonds11

About tert-butyl N-[3-[[N'-[[4-(butylcarbamoyl)phenyl]methyl]-N-ethylcarbamimidoyl]amino]propyl]carbamate

tert-butyl N-[3-[[N'-[[4-(butylcarbamoyl)phenyl]methyl]-N-ethylcarbamimidoyl]amino]propyl]carbamate (PubChem CID 111886903) has the molecular formula C23H39N5O3 and a molecular weight of 433.60 g/mol. Its IUPAC name is tert-butyl N-[3-[[N'-[[4-(butylcarbamoyl)phenyl]methyl]-N-ethylcarbamimidoyl]amino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[N'-[[4-(butylcarbamoyl)phenyl]methyl]-N-ethylcarbamimidoyl]amino]propyl]carbamate
PubChem CID111886903
Molecular FormulaC23H39N5O3
Molecular Weight433.60 g/mol
Exact Mass433.31
IUPAC Nametert-butyl N-[3-[[N'-[[4-(butylcarbamoyl)phenyl]methyl]-N-ethylcarbamimidoyl]amino]propyl]carbamate
SMILESCCCCNC(=O)c1ccc(C/N=C(\NCC)NCCCNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C23H39N5O3/c1-6-8-14-25-20(29)19-12-10-18(11-13-19)17-28-21(24-7-2)26-15-9-16-27-22(30)31-23(3,4)5/h10-13H,6-9,14-17H2,1-5H3,(H,25,29)(H,27,30)(H2,24,26,28)
InChIKeyZGEFDUAAXZFSDE-UHFFFAOYSA-N
XLogP3.19
TPSA103.85 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.60
LogP ≤ 53.19
H-Bond Donors ≤ 54
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

4-[[bis(ethylamino)methylideneamino]methyl]-N-butylbenzamide;hydroiodide
CID 110917448
tert-butyl N-[3-[[N'-[[4-(dimethylcarbamoyl)phenyl]methyl]-N-ethylcarbamimidoyl]amino]propyl]carbamate
CID 111873703
tert-butyl N-[3-[[N-[[4-(butylcarbamoyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate
CID 111887005
tert-butyl N-[3-[[N-ethyl-N'-[[4-(piperidine-1-carbonyl)phenyl]methyl]carbamimidoyl]amino]propyl]carbamate
CID 111886241
tert-butyl N-[3-[[N-[[4-(butylcarbamoyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111887004
N-butyl-4-[[[ethylamino-(3-methylbutylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 110977770
tert-butyl N-[2-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]ethyl]carbamate
CID 111232661
N-butyl-4-[[[N-ethyl-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]methyl]benzamide
CID 111182321
tert-butyl N-[2-[[N-ethyl-N'-[[3-(propylcarbamoyl)phenyl]methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111884862
tert-butyl N-[3-[[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]propyl]carbamate
CID 111887439
methyl N-[4-[[[ethylamino-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]methylidene]amino]methyl]phenyl]carbamate
CID 111885637
N-ethyl-4-[[[ethylamino-(3-methoxypropylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 110973138

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[N'-[[4-(butylcarbamoyl)phenyl]methyl]-N-ethylcarbamimidoyl]amino]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[[N'-[[4-(butylcarbamoyl)phenyl]methyl]-N-ethylcarbamimidoyl]amino]propyl]carbamate (CID 111886903) is tert-butyl N-[3-[[N'-[[4-(butylcarbamoyl)phenyl]methyl]-N-ethylcarbamimidoyl]amino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[N'-[[4-(butylcarbamoyl)phenyl]methyl]-N-ethylcarbamimidoyl]amino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[N'-[[4-(butylcarbamoyl)phenyl]methyl]-N-ethylcarbamimidoyl]amino]propyl]carbamate is CCCCNC(=O)c1ccc(C/N=C(\NCC)NCCCNC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-[3-[[N'-[[4-(butylcarbamoyl)phenyl]methyl]-N-ethylcarbamimidoyl]amino]propyl]carbamate?
The InChIKey is ZGEFDUAAXZFSDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39N5O3/c1-6-8-14-25-20(29)19-12-10-18(11-13-19)17-28-21(24-7-2)26-15-9-16-27-22(30)31-23(3,4)5/h10-13H,6-9,14-17H2,1-5H3,(H,25,29)(H,27,30)(H2,24,26,28).
What are the key properties of tert-butyl N-[3-[[N'-[[4-(butylcarbamoyl)phenyl]methyl]-N-ethylcarbamimidoyl]amino]propyl]carbamate?
tert-butyl N-[3-[[N'-[[4-(butylcarbamoyl)phenyl]methyl]-N-ethylcarbamimidoyl]amino]propyl]carbamate has a molecular weight of 433.60 g/mol, XLogP of 3.19, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[N'-[[4-(butylcarbamoyl)phenyl]methyl]-N-ethylcarbamimidoyl]amino]propyl]carbamate is sourced from PubChem (CID 111886903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).