N-[2-[[N-ethyl-N'-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]ethyl]pyridine-3-carboxamide

C18H26N6O2 — CID 111586279

IUPACN-[2-[[N-ethyl-N'-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]ethyl]pyridine-3-carboxamide
SMILESCCN/C(=N\Cc1cc(C(C)C)no1)NCCNC(=O)c1cccnc1
InChIInChI=1S/C18H26N6O2/c1-4-20-18(23-12-15-10-16(13(2)3)24-26-15)22-9-8-21-17(25)14-6-5-7-19-11-14/h5-7,10-11,13H,4,8-9,12H2,1-3H3,(H,21,25)(H2,20,22,23)
InChIKeyIZRQZGJRTFJZLL-UHFFFAOYSA-N
MW358.45 g/mol
LogP1.68
Rot. Bonds8

About N-[2-[[N-ethyl-N'-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]ethyl]pyridine-3-carboxamide

N-[2-[[N-ethyl-N'-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]ethyl]pyridine-3-carboxamide (PubChem CID 111586279) has the molecular formula C18H26N6O2 and a molecular weight of 358.45 g/mol. Its IUPAC name is N-[2-[[N-ethyl-N'-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]ethyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[2-[[N-ethyl-N'-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]ethyl]pyridine-3-carboxamide
PubChem CID111586279
Molecular FormulaC18H26N6O2
Molecular Weight358.45 g/mol
Exact Mass358.21
IUPAC NameN-[2-[[N-ethyl-N'-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]ethyl]pyridine-3-carboxamide
SMILESCCN/C(=N\Cc1cc(C(C)C)no1)NCCNC(=O)c1cccnc1
InChIInChI=1S/C18H26N6O2/c1-4-20-18(23-12-15-10-16(13(2)3)24-26-15)22-9-8-21-17(25)14-6-5-7-19-11-14/h5-7,10-11,13H,4,8-9,12H2,1-3H3,(H,21,25)(H2,20,22,23)
InChIKeyIZRQZGJRTFJZLL-UHFFFAOYSA-N
XLogP1.68
TPSA104.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.45
LogP ≤ 51.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

3,4-dichloro-N-[2-[[N-ethyl-N'-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]ethyl]benzamide
CID 111587469
N-[2-[[N-ethyl-N'-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]ethyl]-3-methoxybenzamide
CID 111676312
1-ethyl-3-[2-(3-methyl-4-pyridinyl)ethyl]-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 109403801
N-[2-[[N-ethyl-N'-[(3-fluoro-4-methylphenyl)methyl]carbamimidoyl]amino]ethyl]pyridine-3-carboxamide
CID 111845111
1-ethyl-3-(4-methylpentyl)-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111585503
N-[2-[[N-ethyl-N'-[2-(3-fluorophenoxy)propyl]carbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide
CID 111681605
1-ethyl-3-(3-methoxypropyl)-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111584560
3-[[[ethylamino-[(3-propan-2-yl-1,2-oxazol-5-yl)methylamino]methylidene]amino]methyl]-N-methylbenzamide
CID 111584246
4-chloro-N-[2-[[N-ethyl-N'-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111675293
1-ethyl-3-[2-(furan-2-yl)ethyl]-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111586605
N-[2-[[N'-[(4-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide
CID 111131763
N-[2-[[N-ethyl-N'-[2-(4-methylphenyl)propyl]carbamimidoyl]amino]ethyl]pyridine-3-carboxamide
CID 111622238

Frequently Asked Questions

What is the IUPAC name of N-[2-[[N-ethyl-N'-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]ethyl]pyridine-3-carboxamide?
The IUPAC name of N-[2-[[N-ethyl-N'-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]ethyl]pyridine-3-carboxamide (CID 111586279) is N-[2-[[N-ethyl-N'-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]ethyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[2-[[N-ethyl-N'-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]ethyl]pyridine-3-carboxamide?
The canonical SMILES for N-[2-[[N-ethyl-N'-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]ethyl]pyridine-3-carboxamide is CCN/C(=N\Cc1cc(C(C)C)no1)NCCNC(=O)c1cccnc1.
What is the InChIKey of N-[2-[[N-ethyl-N'-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]ethyl]pyridine-3-carboxamide?
The InChIKey is IZRQZGJRTFJZLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N6O2/c1-4-20-18(23-12-15-10-16(13(2)3)24-26-15)22-9-8-21-17(25)14-6-5-7-19-11-14/h5-7,10-11,13H,4,8-9,12H2,1-3H3,(H,21,25)(H2,20,22,23).
What are the key properties of N-[2-[[N-ethyl-N'-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]ethyl]pyridine-3-carboxamide?
N-[2-[[N-ethyl-N'-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]ethyl]pyridine-3-carboxamide has a molecular weight of 358.45 g/mol, XLogP of 1.68, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[N-ethyl-N'-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]ethyl]pyridine-3-carboxamide is sourced from PubChem (CID 111586279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).