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

C23H37N5O3 — CID 111887371

IUPACtert-butyl N-[3-[[N'-[[3-(cyclobutanecarbonylamino)phenyl]methyl]-N-ethylcarbamimidoyl]amino]propyl]carbamate
SMILESCCN/C(=N\Cc1cccc(NC(=O)C2CCC2)c1)NCCCNC(=O)OC(C)(C)C
InChIInChI=1S/C23H37N5O3/c1-5-24-21(25-13-8-14-26-22(30)31-23(2,3)4)27-16-17-9-6-12-19(15-17)28-20(29)18-10-7-11-18/h6,9,12,15,18H,5,7-8,10-11,13-14,16H2,1-4H3,(H,26,30)(H,28,29)(H2,24,25,27)
InChIKeyBUGSMFMNSWFYRD-UHFFFAOYSA-N
MW431.58 g/mol
LogP3.40
Rot. Bonds9

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

tert-butyl N-[3-[[N'-[[3-(cyclobutanecarbonylamino)phenyl]methyl]-N-ethylcarbamimidoyl]amino]propyl]carbamate (PubChem CID 111887371) has the molecular formula C23H37N5O3 and a molecular weight of 431.58 g/mol. Its IUPAC name is tert-butyl N-[3-[[N'-[[3-(cyclobutanecarbonylamino)phenyl]methyl]-N-ethylcarbamimidoyl]amino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[N'-[[3-(cyclobutanecarbonylamino)phenyl]methyl]-N-ethylcarbamimidoyl]amino]propyl]carbamate
PubChem CID111887371
Molecular FormulaC23H37N5O3
Molecular Weight431.58 g/mol
Exact Mass431.29
IUPAC Nametert-butyl N-[3-[[N'-[[3-(cyclobutanecarbonylamino)phenyl]methyl]-N-ethylcarbamimidoyl]amino]propyl]carbamate
SMILESCCN/C(=N\Cc1cccc(NC(=O)C2CCC2)c1)NCCCNC(=O)OC(C)(C)C
InChIInChI=1S/C23H37N5O3/c1-5-24-21(25-13-8-14-26-22(30)31-23(2,3)4)27-16-17-9-6-12-19(15-17)28-20(29)18-10-7-11-18/h6,9,12,15,18H,5,7-8,10-11,13-14,16H2,1-4H3,(H,26,30)(H,28,29)(H2,24,25,27)
InChIKeyBUGSMFMNSWFYRD-UHFFFAOYSA-N
XLogP3.40
TPSA103.85 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.58
LogP ≤ 53.40
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-[2-[[N'-[[3-(cyclobutanecarbonylamino)phenyl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111885344
N-[3-[[[ethylamino-(pentylamino)methylidene]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide
CID 111129568
N-[3-[[[ethylamino-(3-methoxypropylamino)methylidene]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide
CID 110976818
N-[3-[[[(3-ethoxypropylamino)-(ethylamino)methylidene]amino]methyl]phenyl]cyclopentanecarboxamide
CID 111223219
N-[3-[[[(cyclopropylmethylamino)-(ethylamino)methylidene]amino]methyl]phenyl]cyclobutanecarboxamide;hydroiodide
CID 111870181
tert-butyl N-[3-[[N-[[3-(cyclobutanecarbonylamino)phenyl]methyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate
CID 111886979
N-[3-[[[ethylamino-[3-(2-methoxyethoxy)propylamino]methylidene]amino]methyl]phenyl]cyclopentanecarboxamide
CID 111404855
N-[3-[[[N-ethyl-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]methyl]phenyl]cyclobutanecarboxamide
CID 111901141
N-[3-[[[[2-(3,4-dimethoxyphenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]phenyl]cyclobutanecarboxamide
CID 111213695
tert-butyl N-[2-[[N'-[[3-(butanoylamino)phenyl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111885142
N-[3-[[[ethylamino-[2-(3-methoxy-4-methylphenyl)ethylamino]methylidene]amino]methyl]phenyl]cyclobutanecarboxamide
CID 111590034
N-[3-[[[ethylamino-[(4-methoxyphenyl)methylamino]methylidene]amino]methyl]phenyl]cyclobutanecarboxamide
CID 111182894

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[N'-[[3-(cyclobutanecarbonylamino)phenyl]methyl]-N-ethylcarbamimidoyl]amino]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[[N'-[[3-(cyclobutanecarbonylamino)phenyl]methyl]-N-ethylcarbamimidoyl]amino]propyl]carbamate (CID 111887371) is tert-butyl N-[3-[[N'-[[3-(cyclobutanecarbonylamino)phenyl]methyl]-N-ethylcarbamimidoyl]amino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[N'-[[3-(cyclobutanecarbonylamino)phenyl]methyl]-N-ethylcarbamimidoyl]amino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[N'-[[3-(cyclobutanecarbonylamino)phenyl]methyl]-N-ethylcarbamimidoyl]amino]propyl]carbamate is CCN/C(=N\Cc1cccc(NC(=O)C2CCC2)c1)NCCCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[3-[[N'-[[3-(cyclobutanecarbonylamino)phenyl]methyl]-N-ethylcarbamimidoyl]amino]propyl]carbamate?
The InChIKey is BUGSMFMNSWFYRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N5O3/c1-5-24-21(25-13-8-14-26-22(30)31-23(2,3)4)27-16-17-9-6-12-19(15-17)28-20(29)18-10-7-11-18/h6,9,12,15,18H,5,7-8,10-11,13-14,16H2,1-4H3,(H,26,30)(H,28,29)(H2,24,25,27).
What are the key properties of tert-butyl N-[3-[[N'-[[3-(cyclobutanecarbonylamino)phenyl]methyl]-N-ethylcarbamimidoyl]amino]propyl]carbamate?
tert-butyl N-[3-[[N'-[[3-(cyclobutanecarbonylamino)phenyl]methyl]-N-ethylcarbamimidoyl]amino]propyl]carbamate has a molecular weight of 431.58 g/mol, XLogP of 3.40, 9 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-ethylcarbamimidoyl]amino]propyl]carbamate is sourced from PubChem (CID 111887371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).