tert-butyl N-[2-[[N-ethyl-N'-[3-(3-methoxyphenyl)propyl]carbamimidoyl]amino]ethyl]carbamate

C20H34N4O3 — CID 111883681

IUPACtert-butyl N-[2-[[N-ethyl-N'-[3-(3-methoxyphenyl)propyl]carbamimidoyl]amino]ethyl]carbamate
SMILESCCN/C(=N\CCCc1cccc(OC)c1)NCCNC(=O)OC(C)(C)C
InChIInChI=1S/C20H34N4O3/c1-6-21-18(23-13-14-24-19(25)27-20(2,3)4)22-12-8-10-16-9-7-11-17(15-16)26-5/h7,9,11,15H,6,8,10,12-14H2,1-5H3,(H,24,25)(H2,21,22,23)
InChIKeyWGDUIZLOFBMCKJ-UHFFFAOYSA-N
MW378.52 g/mol
LogP2.71
Rot. Bonds9

About tert-butyl N-[2-[[N-ethyl-N'-[3-(3-methoxyphenyl)propyl]carbamimidoyl]amino]ethyl]carbamate

tert-butyl N-[2-[[N-ethyl-N'-[3-(3-methoxyphenyl)propyl]carbamimidoyl]amino]ethyl]carbamate (PubChem CID 111883681) has the molecular formula C20H34N4O3 and a molecular weight of 378.52 g/mol. Its IUPAC name is tert-butyl N-[2-[[N-ethyl-N'-[3-(3-methoxyphenyl)propyl]carbamimidoyl]amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[N-ethyl-N'-[3-(3-methoxyphenyl)propyl]carbamimidoyl]amino]ethyl]carbamate
PubChem CID111883681
Molecular FormulaC20H34N4O3
Molecular Weight378.52 g/mol
Exact Mass378.26
IUPAC Nametert-butyl N-[2-[[N-ethyl-N'-[3-(3-methoxyphenyl)propyl]carbamimidoyl]amino]ethyl]carbamate
SMILESCCN/C(=N\CCCc1cccc(OC)c1)NCCNC(=O)OC(C)(C)C
InChIInChI=1S/C20H34N4O3/c1-6-21-18(23-13-14-24-19(25)27-20(2,3)4)22-12-8-10-16-9-7-11-17(15-16)26-5/h7,9,11,15H,6,8,10,12-14H2,1-5H3,(H,24,25)(H2,21,22,23)
InChIKeyWGDUIZLOFBMCKJ-UHFFFAOYSA-N
XLogP2.71
TPSA83.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.52
LogP ≤ 52.71
H-Bond Donors ≤ 53
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-[[ethylamino-[3-(4-methoxyphenyl)propylamino]methylidene]amino]propyl]carbamate
CID 111886423
tert-butyl N-[2-[[N-ethyl-N'-[2-(3-fluorophenyl)ethyl]carbamimidoyl]amino]ethyl]carbamate
CID 111396127
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[3-(3-methoxyphenyl)propyl]guanidine;hydroiodide
CID 111214760
1-ethyl-2-[3-(3-methoxyphenyl)propyl]-3-(2-pyridin-2-ylethyl)guanidine
CID 111193842
tert-butyl N-[2-[[N-ethyl-N'-[2-hydroxy-2-(3-methoxyphenyl)ethyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111999088
N-[2-[[N-ethyl-N'-[2-(3-methoxyphenyl)ethyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111928198
tert-butyl N-[2-[[N-ethyl-N'-[3-(2-phenylethoxy)propyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111884522
tert-butyl N-[2-[[N'-(3-anilinopropyl)-N-ethylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111884320
1-ethyl-3-[2-(3-methoxyphenyl)ethyl]-2-(2-phenylethyl)guanidine
CID 111134069
1-ethyl-3-[3-(3-methoxyphenyl)propyl]-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
CID 111148088
tert-butyl N-[2-[[N-ethyl-N'-[3-(1-methylpyrazol-4-yl)propyl]carbamimidoyl]amino]ethyl]carbamate
CID 111885109
1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[3-(3-methoxyphenyl)propyl]guanidine
CID 111184168

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[N-ethyl-N'-[3-(3-methoxyphenyl)propyl]carbamimidoyl]amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[N-ethyl-N'-[3-(3-methoxyphenyl)propyl]carbamimidoyl]amino]ethyl]carbamate (CID 111883681) is tert-butyl N-[2-[[N-ethyl-N'-[3-(3-methoxyphenyl)propyl]carbamimidoyl]amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[N-ethyl-N'-[3-(3-methoxyphenyl)propyl]carbamimidoyl]amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[N-ethyl-N'-[3-(3-methoxyphenyl)propyl]carbamimidoyl]amino]ethyl]carbamate is CCN/C(=N\CCCc1cccc(OC)c1)NCCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[[N-ethyl-N'-[3-(3-methoxyphenyl)propyl]carbamimidoyl]amino]ethyl]carbamate?
The InChIKey is WGDUIZLOFBMCKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N4O3/c1-6-21-18(23-13-14-24-19(25)27-20(2,3)4)22-12-8-10-16-9-7-11-17(15-16)26-5/h7,9,11,15H,6,8,10,12-14H2,1-5H3,(H,24,25)(H2,21,22,23).
What are the key properties of tert-butyl N-[2-[[N-ethyl-N'-[3-(3-methoxyphenyl)propyl]carbamimidoyl]amino]ethyl]carbamate?
tert-butyl N-[2-[[N-ethyl-N'-[3-(3-methoxyphenyl)propyl]carbamimidoyl]amino]ethyl]carbamate has a molecular weight of 378.52 g/mol, XLogP of 2.71, 9 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'-[3-(3-methoxyphenyl)propyl]carbamimidoyl]amino]ethyl]carbamate is sourced from PubChem (CID 111883681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).