tert-butyl N-[2-[[N-ethyl-N'-[2-(3-methyl-4-pyridinyl)ethyl]carbamimidoyl]amino]ethyl]carbamate

C18H31N5O2 — CID 109406910

IUPACtert-butyl N-[2-[[N-ethyl-N'-[2-(3-methyl-4-pyridinyl)ethyl]carbamimidoyl]amino]ethyl]carbamate
SMILESCCN/C(=N\CCc1ccncc1C)NCCNC(=O)OC(C)(C)C
InChIInChI=1S/C18H31N5O2/c1-6-20-16(21-10-8-15-7-9-19-13-14(15)2)22-11-12-23-17(24)25-18(3,4)5/h7,9,13H,6,8,10-12H2,1-5H3,(H,23,24)(H2,20,21,22)
InChIKeyYDRKCUIDEGVEHU-UHFFFAOYSA-N
MW349.48 g/mol
LogP2.01
Rot. Bonds7

About tert-butyl N-[2-[[N-ethyl-N'-[2-(3-methyl-4-pyridinyl)ethyl]carbamimidoyl]amino]ethyl]carbamate

tert-butyl N-[2-[[N-ethyl-N'-[2-(3-methyl-4-pyridinyl)ethyl]carbamimidoyl]amino]ethyl]carbamate (PubChem CID 109406910) has the molecular formula C18H31N5O2 and a molecular weight of 349.48 g/mol. Its IUPAC name is tert-butyl N-[2-[[N-ethyl-N'-[2-(3-methyl-4-pyridinyl)ethyl]carbamimidoyl]amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[N-ethyl-N'-[2-(3-methyl-4-pyridinyl)ethyl]carbamimidoyl]amino]ethyl]carbamate
PubChem CID109406910
Molecular FormulaC18H31N5O2
Molecular Weight349.48 g/mol
Exact Mass349.25
IUPAC Nametert-butyl N-[2-[[N-ethyl-N'-[2-(3-methyl-4-pyridinyl)ethyl]carbamimidoyl]amino]ethyl]carbamate
SMILESCCN/C(=N\CCc1ccncc1C)NCCNC(=O)OC(C)(C)C
InChIInChI=1S/C18H31N5O2/c1-6-20-16(21-10-8-15-7-9-19-13-14(15)2)22-11-12-23-17(24)25-18(3,4)5/h7,9,13H,6,8,10-12H2,1-5H3,(H,23,24)(H2,20,21,22)
InChIKeyYDRKCUIDEGVEHU-UHFFFAOYSA-N
XLogP2.01
TPSA87.64 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 52.01
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

1-ethyl-2-[2-(3-methyl-4-pyridinyl)ethyl]-3-prop-2-enylguanidine
CID 136824011
2-(3-cyclopentylpropyl)-1-ethyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine
CID 109407164
1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide
CID 109401838
tert-butyl N-[2-[[N'-[2-(4-acetamidophenyl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate
CID 111885151
tert-butyl N-[2-[[N-ethyl-N'-[2-(3-fluorophenyl)ethyl]carbamimidoyl]amino]ethyl]carbamate
CID 111396127
1-ethyl-3-[2-(3-methyl-4-pyridinyl)ethyl]-2-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 109406808
1-ethyl-2-(2-methylpropyl)-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine
CID 109401423
tert-butyl N-[3-[[ethylamino-[2-(2-methylpropanoylamino)ethylamino]methylidene]amino]propyl]carbamate
CID 111887387
tert-butyl N-[2-[[N'-[2-(1,3-benzodioxol-5-yl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate
CID 111380547
1-ethyl-3-[2-(3-methyl-4-pyridinyl)ethyl]-2-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine
CID 109404473
1-ethyl-3-[2-(1H-indol-3-yl)ethyl]-2-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide
CID 109400928
tert-butyl N-[2-[[N'-[(2,4-dimethylphenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111884632

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[N-ethyl-N'-[2-(3-methyl-4-pyridinyl)ethyl]carbamimidoyl]amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[N-ethyl-N'-[2-(3-methyl-4-pyridinyl)ethyl]carbamimidoyl]amino]ethyl]carbamate (CID 109406910) is tert-butyl N-[2-[[N-ethyl-N'-[2-(3-methyl-4-pyridinyl)ethyl]carbamimidoyl]amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[N-ethyl-N'-[2-(3-methyl-4-pyridinyl)ethyl]carbamimidoyl]amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[N-ethyl-N'-[2-(3-methyl-4-pyridinyl)ethyl]carbamimidoyl]amino]ethyl]carbamate is CCN/C(=N\CCc1ccncc1C)NCCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[[N-ethyl-N'-[2-(3-methyl-4-pyridinyl)ethyl]carbamimidoyl]amino]ethyl]carbamate?
The InChIKey is YDRKCUIDEGVEHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N5O2/c1-6-20-16(21-10-8-15-7-9-19-13-14(15)2)22-11-12-23-17(24)25-18(3,4)5/h7,9,13H,6,8,10-12H2,1-5H3,(H,23,24)(H2,20,21,22).
What are the key properties of tert-butyl N-[2-[[N-ethyl-N'-[2-(3-methyl-4-pyridinyl)ethyl]carbamimidoyl]amino]ethyl]carbamate?
tert-butyl N-[2-[[N-ethyl-N'-[2-(3-methyl-4-pyridinyl)ethyl]carbamimidoyl]amino]ethyl]carbamate has a molecular weight of 349.48 g/mol, XLogP of 2.01, 7 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-methyl-4-pyridinyl)ethyl]carbamimidoyl]amino]ethyl]carbamate is sourced from PubChem (CID 109406910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).