ethyl N-[1-[[N-ethyl-N'-(pyridin-2-ylmethyl)carbamimidoyl]amino]-4-methylpentan-2-yl]carbamate

C18H31N5O2 — CID 110970675

IUPACethyl N-[1-[[N-ethyl-N'-(pyridin-2-ylmethyl)carbamimidoyl]amino]-4-methylpentan-2-yl]carbamate
SMILESCCN/C(=N\Cc1ccccn1)NCC(CC(C)C)NC(=O)OCC
InChIInChI=1S/C18H31N5O2/c1-5-19-17(21-12-15-9-7-8-10-20-15)22-13-16(11-14(3)4)23-18(24)25-6-2/h7-10,14,16H,5-6,11-13H2,1-4H3,(H,23,24)(H2,19,21,22)
InChIKeyGHROQMKOZHMLLM-UHFFFAOYSA-N
MW349.48 g/mol
LogP2.30
Rot. Bonds9

About ethyl N-[1-[[N-ethyl-N'-(pyridin-2-ylmethyl)carbamimidoyl]amino]-4-methylpentan-2-yl]carbamate

ethyl N-[1-[[N-ethyl-N'-(pyridin-2-ylmethyl)carbamimidoyl]amino]-4-methylpentan-2-yl]carbamate (PubChem CID 110970675) has the molecular formula C18H31N5O2 and a molecular weight of 349.48 g/mol. Its IUPAC name is ethyl N-[1-[[N-ethyl-N'-(pyridin-2-ylmethyl)carbamimidoyl]amino]-4-methylpentan-2-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[1-[[N-ethyl-N'-(pyridin-2-ylmethyl)carbamimidoyl]amino]-4-methylpentan-2-yl]carbamate
PubChem CID110970675
Molecular FormulaC18H31N5O2
Molecular Weight349.48 g/mol
Exact Mass349.25
IUPAC Nameethyl N-[1-[[N-ethyl-N'-(pyridin-2-ylmethyl)carbamimidoyl]amino]-4-methylpentan-2-yl]carbamate
SMILESCCN/C(=N\Cc1ccccn1)NCC(CC(C)C)NC(=O)OCC
InChIInChI=1S/C18H31N5O2/c1-5-19-17(21-12-15-9-7-8-10-20-15)22-13-16(11-14(3)4)23-18(24)25-6-2/h7-10,14,16H,5-6,11-13H2,1-4H3,(H,23,24)(H2,19,21,22)
InChIKeyGHROQMKOZHMLLM-UHFFFAOYSA-N
XLogP2.30
TPSA87.64 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 52.30
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

ethyl N-[4-methyl-1-[[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]pentan-2-yl]carbamate;hydroiodide
CID 111192989
ethyl N-[1-cyclopropyl-2-[[N-ethyl-N'-(pyridin-2-ylmethyl)carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111826221
ethyl N-[1-[[N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethylcarbamimidoyl]amino]-4-methylpentan-2-yl]carbamate
CID 109428693
ethyl N-[(2R)-4-methyl-1-(pyrimidine-2-carbonylamino)pentan-2-yl]carbamate
CID 95352835
3-[[N-ethyl-N'-(pyridin-2-ylmethyl)carbamimidoyl]amino]-N-propan-2-ylpropanamide
CID 110970973
1-ethyl-3-(2-ethylbutyl)-2-(pyridin-2-ylmethyl)guanidine
CID 111547627
1-ethyl-3-propan-2-yl-2-(pyridin-2-ylmethyl)guanidine
CID 111123683
ethyl N-[1-[[N-ethyl-N'-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]carbamimidoyl]amino]-4-methylpentan-2-yl]carbamate;hydroiodide
CID 111617262
1-ethyl-3-[2-(2-methylphenoxy)propyl]-2-(pyridin-2-ylmethyl)guanidine
CID 111493980
1-ethyl-3-propyl-2-(pyridin-2-ylmethyl)guanidine
CID 110969500
1-ethyl-3-[2-(4-methoxyphenoxy)propyl]-2-(pyridin-2-ylmethyl)guanidine
CID 111547547
1-[2-(2,6-dichlorophenyl)propyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine
CID 110970221

Frequently Asked Questions

What is the IUPAC name of ethyl N-[1-[[N-ethyl-N'-(pyridin-2-ylmethyl)carbamimidoyl]amino]-4-methylpentan-2-yl]carbamate?
The IUPAC name of ethyl N-[1-[[N-ethyl-N'-(pyridin-2-ylmethyl)carbamimidoyl]amino]-4-methylpentan-2-yl]carbamate (CID 110970675) is ethyl N-[1-[[N-ethyl-N'-(pyridin-2-ylmethyl)carbamimidoyl]amino]-4-methylpentan-2-yl]carbamate.
What is the SMILES notation for ethyl N-[1-[[N-ethyl-N'-(pyridin-2-ylmethyl)carbamimidoyl]amino]-4-methylpentan-2-yl]carbamate?
The canonical SMILES for ethyl N-[1-[[N-ethyl-N'-(pyridin-2-ylmethyl)carbamimidoyl]amino]-4-methylpentan-2-yl]carbamate is CCN/C(=N\Cc1ccccn1)NCC(CC(C)C)NC(=O)OCC.
What is the InChIKey of ethyl N-[1-[[N-ethyl-N'-(pyridin-2-ylmethyl)carbamimidoyl]amino]-4-methylpentan-2-yl]carbamate?
The InChIKey is GHROQMKOZHMLLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N5O2/c1-5-19-17(21-12-15-9-7-8-10-20-15)22-13-16(11-14(3)4)23-18(24)25-6-2/h7-10,14,16H,5-6,11-13H2,1-4H3,(H,23,24)(H2,19,21,22).
What are the key properties of ethyl N-[1-[[N-ethyl-N'-(pyridin-2-ylmethyl)carbamimidoyl]amino]-4-methylpentan-2-yl]carbamate?
ethyl N-[1-[[N-ethyl-N'-(pyridin-2-ylmethyl)carbamimidoyl]amino]-4-methylpentan-2-yl]carbamate has a molecular weight of 349.48 g/mol, XLogP of 2.30, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[1-[[N-ethyl-N'-(pyridin-2-ylmethyl)carbamimidoyl]amino]-4-methylpentan-2-yl]carbamate is sourced from PubChem (CID 110970675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).