tert-butyl N-[3-[[N-[[3-(cyclobutanecarbonylamino)phenyl]methyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate

C22H35N5O3 — CID 111886979

IUPACtert-butyl N-[3-[[N-[[3-(cyclobutanecarbonylamino)phenyl]methyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate
SMILESC/N=C(\NCCCNC(=O)OC(C)(C)C)NCc1cccc(NC(=O)C2CCC2)c1
InChIInChI=1S/C22H35N5O3/c1-22(2,3)30-21(29)25-13-7-12-24-20(23-4)26-15-16-8-5-11-18(14-16)27-19(28)17-9-6-10-17/h5,8,11,14,17H,6-7,9-10,12-13,15H2,1-4H3,(H,25,29)(H,27,28)(H2,23,24,26)
InChIKeyVNMXJNSWYHRFBJ-UHFFFAOYSA-N
MW417.55 g/mol
LogP3.01
Rot. Bonds8

About tert-butyl N-[3-[[N-[[3-(cyclobutanecarbonylamino)phenyl]methyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate

tert-butyl N-[3-[[N-[[3-(cyclobutanecarbonylamino)phenyl]methyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate (PubChem CID 111886979) has the molecular formula C22H35N5O3 and a molecular weight of 417.55 g/mol. Its IUPAC name is tert-butyl N-[3-[[N-[[3-(cyclobutanecarbonylamino)phenyl]methyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[N-[[3-(cyclobutanecarbonylamino)phenyl]methyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate
PubChem CID111886979
Molecular FormulaC22H35N5O3
Molecular Weight417.55 g/mol
Exact Mass417.27
IUPAC Nametert-butyl N-[3-[[N-[[3-(cyclobutanecarbonylamino)phenyl]methyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate
SMILESC/N=C(\NCCCNC(=O)OC(C)(C)C)NCc1cccc(NC(=O)C2CCC2)c1
InChIInChI=1S/C22H35N5O3/c1-22(2,3)30-21(29)25-13-7-12-24-20(23-4)26-15-16-8-5-11-18(14-16)27-19(28)17-9-6-10-17/h5,8,11,14,17H,6-7,9-10,12-13,15H2,1-4H3,(H,25,29)(H,27,28)(H2,23,24,26)
InChIKeyVNMXJNSWYHRFBJ-UHFFFAOYSA-N
XLogP3.01
TPSA103.85 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.55
LogP ≤ 53.01
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

tert-butyl N-[3-[[N'-[[3-(cyclobutanecarbonylamino)phenyl]methyl]-N-ethylcarbamimidoyl]amino]propyl]carbamate
CID 111887371
N-[3-[[(N-butyl-N'-methylcarbamimidoyl)amino]methyl]phenyl]cyclohexanecarboxamide;hydroiodide
CID 111149723
N-[3-[[[N'-methyl-N-(3-phenoxypropyl)carbamimidoyl]amino]methyl]phenyl]cyclopentanecarboxamide;hydroiodide
CID 111417352
N-[3-[[[N-(4-ethoxybutyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclohexanecarboxamide;hydroiodide
CID 111944566
N-[3-[[[N'-methyl-N-[3-(2-methylpropoxy)propyl]carbamimidoyl]amino]methyl]phenyl]cyclopentanecarboxamide
CID 111400405
N-[3-[[[N-(2-methoxy-2-methylpropyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclohexanecarboxamide
CID 111605545
N-[3-[[[N-(2-methoxy-3,3-dimethylbutyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide
CID 111710286
N-[3-[[[N-[2-(2-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclobutanecarboxamide
CID 111882907
N-[3-[[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide
CID 111383595
N-[3-[[[N-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide
CID 111183227
N-[3-[[[N'-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]methyl]phenyl]cyclobutanecarboxamide
CID 111420325
tert-butyl N-[2-[[N'-[[3-(cyclobutanecarbonylamino)phenyl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111885344

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[N-[[3-(cyclobutanecarbonylamino)phenyl]methyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[[N-[[3-(cyclobutanecarbonylamino)phenyl]methyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate (CID 111886979) is tert-butyl N-[3-[[N-[[3-(cyclobutanecarbonylamino)phenyl]methyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[N-[[3-(cyclobutanecarbonylamino)phenyl]methyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[N-[[3-(cyclobutanecarbonylamino)phenyl]methyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate is C/N=C(\NCCCNC(=O)OC(C)(C)C)NCc1cccc(NC(=O)C2CCC2)c1.
What is the InChIKey of tert-butyl N-[3-[[N-[[3-(cyclobutanecarbonylamino)phenyl]methyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate?
The InChIKey is VNMXJNSWYHRFBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N5O3/c1-22(2,3)30-21(29)25-13-7-12-24-20(23-4)26-15-16-8-5-11-18(14-16)27-19(28)17-9-6-10-17/h5,8,11,14,17H,6-7,9-10,12-13,15H2,1-4H3,(H,25,29)(H,27,28)(H2,23,24,26).
What are the key properties of tert-butyl N-[3-[[N-[[3-(cyclobutanecarbonylamino)phenyl]methyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate?
tert-butyl N-[3-[[N-[[3-(cyclobutanecarbonylamino)phenyl]methyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate has a molecular weight of 417.55 g/mol, XLogP of 3.01, 8 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-[[3-(cyclobutanecarbonylamino)phenyl]methyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate is sourced from PubChem (CID 111886979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).