tert-butyl N-[2-[[N-ethyl-N'-[2-[3-(methylcarbamoyl)phenyl]ethyl]carbamimidoyl]amino]ethyl]-N-methylcarbamate

C21H35N5O3 — CID 111631924

IUPACtert-butyl N-[2-[[N-ethyl-N'-[2-[3-(methylcarbamoyl)phenyl]ethyl]carbamimidoyl]amino]ethyl]-N-methylcarbamate
SMILESCCN/C(=N\CCc1cccc(C(=O)NC)c1)NCCN(C)C(=O)OC(C)(C)C
InChIInChI=1S/C21H35N5O3/c1-7-23-19(25-13-14-26(6)20(28)29-21(2,3)4)24-12-11-16-9-8-10-17(15-16)18(27)22-5/h8-10,15H,7,11-14H2,1-6H3,(H,22,27)(H2,23,24,25)
InChIKeyXBSKEDDUMPXPSU-UHFFFAOYSA-N
MW405.54 g/mol
LogP2.01
Rot. Bonds8

About tert-butyl N-[2-[[N-ethyl-N'-[2-[3-(methylcarbamoyl)phenyl]ethyl]carbamimidoyl]amino]ethyl]-N-methylcarbamate

tert-butyl N-[2-[[N-ethyl-N'-[2-[3-(methylcarbamoyl)phenyl]ethyl]carbamimidoyl]amino]ethyl]-N-methylcarbamate (PubChem CID 111631924) has the molecular formula C21H35N5O3 and a molecular weight of 405.54 g/mol. Its IUPAC name is tert-butyl N-[2-[[N-ethyl-N'-[2-[3-(methylcarbamoyl)phenyl]ethyl]carbamimidoyl]amino]ethyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[N-ethyl-N'-[2-[3-(methylcarbamoyl)phenyl]ethyl]carbamimidoyl]amino]ethyl]-N-methylcarbamate
PubChem CID111631924
Molecular FormulaC21H35N5O3
Molecular Weight405.54 g/mol
Exact Mass405.27
IUPAC Nametert-butyl N-[2-[[N-ethyl-N'-[2-[3-(methylcarbamoyl)phenyl]ethyl]carbamimidoyl]amino]ethyl]-N-methylcarbamate
SMILESCCN/C(=N\CCc1cccc(C(=O)NC)c1)NCCN(C)C(=O)OC(C)(C)C
InChIInChI=1S/C21H35N5O3/c1-7-23-19(25-13-14-26(6)20(28)29-21(2,3)4)24-12-11-16-9-8-10-17(15-16)18(27)22-5/h8-10,15H,7,11-14H2,1-6H3,(H,22,27)(H2,23,24,25)
InChIKeyXBSKEDDUMPXPSU-UHFFFAOYSA-N
XLogP2.01
TPSA95.06 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.54
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[[N-ethyl-N'-[4-[methyl(propan-2-yl)amino]butyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111634617
3-[2-[[dimethylamino(ethylamino)methylidene]amino]ethyl]-N-methylbenzamide
CID 111632276
tert-butyl N-[2-[[N-ethyl-N'-[(3-methoxyphenyl)methyl]carbamimidoyl]amino]ethyl]-N-methylcarbamate
CID 111251647
3-[2-[[N-ethyl-N'-[2-(4-methoxyphenyl)ethyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111634512
tert-butyl N-[2-[[N-ethyl-N'-(3-hydroxy-3-phenylpropyl)carbamimidoyl]amino]ethyl]-N-methylcarbamate;hydroiodide
CID 111665115
3-[2-[[N'-[2-(dimethylamino)-2-methylpropyl]-N-ethylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111632341
3-[2-[[N-ethyl-N'-[2-(4-propan-2-yloxyphenyl)ethyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111633811
tert-butyl N-[2-[[N-ethyl-N'-(3-hydroxy-2-phenylpropyl)carbamimidoyl]amino]ethyl]-N-methylcarbamate
CID 109409475
3-[2-[[ethylamino-[2-(2-methylphenoxy)ethylamino]methylidene]amino]ethyl]-N-methylbenzamide
CID 111631646
3-[2-[[ethylamino-[2-(4-methylphenoxy)ethylamino]methylidene]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111632782
3-[2-[[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111987974
3-[2-[[ethylamino-[2-[4-(trifluoromethyl)phenoxy]ethylamino]methylidene]amino]ethyl]-N-methylbenzamide
CID 111632543

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[N-ethyl-N'-[2-[3-(methylcarbamoyl)phenyl]ethyl]carbamimidoyl]amino]ethyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[2-[[N-ethyl-N'-[2-[3-(methylcarbamoyl)phenyl]ethyl]carbamimidoyl]amino]ethyl]-N-methylcarbamate (CID 111631924) is tert-butyl N-[2-[[N-ethyl-N'-[2-[3-(methylcarbamoyl)phenyl]ethyl]carbamimidoyl]amino]ethyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[2-[[N-ethyl-N'-[2-[3-(methylcarbamoyl)phenyl]ethyl]carbamimidoyl]amino]ethyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[2-[[N-ethyl-N'-[2-[3-(methylcarbamoyl)phenyl]ethyl]carbamimidoyl]amino]ethyl]-N-methylcarbamate is CCN/C(=N\CCc1cccc(C(=O)NC)c1)NCCN(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[[N-ethyl-N'-[2-[3-(methylcarbamoyl)phenyl]ethyl]carbamimidoyl]amino]ethyl]-N-methylcarbamate?
The InChIKey is XBSKEDDUMPXPSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N5O3/c1-7-23-19(25-13-14-26(6)20(28)29-21(2,3)4)24-12-11-16-9-8-10-17(15-16)18(27)22-5/h8-10,15H,7,11-14H2,1-6H3,(H,22,27)(H2,23,24,25).
What are the key properties of tert-butyl N-[2-[[N-ethyl-N'-[2-[3-(methylcarbamoyl)phenyl]ethyl]carbamimidoyl]amino]ethyl]-N-methylcarbamate?
tert-butyl N-[2-[[N-ethyl-N'-[2-[3-(methylcarbamoyl)phenyl]ethyl]carbamimidoyl]amino]ethyl]-N-methylcarbamate has a molecular weight of 405.54 g/mol, XLogP of 2.01, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[N-ethyl-N'-[2-[3-(methylcarbamoyl)phenyl]ethyl]carbamimidoyl]amino]ethyl]-N-methylcarbamate is sourced from PubChem (CID 111631924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).