N-[2-[[N-ethyl-N'-[2-(4-methoxyphenyl)ethyl]carbamimidoyl]amino]ethyl]pyridine-3-carboxamide

C20H27N5O2 — CID 111170543

IUPACN-[2-[[N-ethyl-N'-[2-(4-methoxyphenyl)ethyl]carbamimidoyl]amino]ethyl]pyridine-3-carboxamide
SMILESCCN/C(=N\CCc1ccc(OC)cc1)NCCNC(=O)c1cccnc1
InChIInChI=1S/C20H27N5O2/c1-3-22-20(24-12-10-16-6-8-18(27-2)9-7-16)25-14-13-23-19(26)17-5-4-11-21-15-17/h4-9,11,15H,3,10,12-14H2,1-2H3,(H,23,26)(H2,22,24,25)
InChIKeyFCAWQRDQMBGIOB-UHFFFAOYSA-N
MW369.47 g/mol
LogP1.62
Rot. Bonds9

About N-[2-[[N-ethyl-N'-[2-(4-methoxyphenyl)ethyl]carbamimidoyl]amino]ethyl]pyridine-3-carboxamide

N-[2-[[N-ethyl-N'-[2-(4-methoxyphenyl)ethyl]carbamimidoyl]amino]ethyl]pyridine-3-carboxamide (PubChem CID 111170543) has the molecular formula C20H27N5O2 and a molecular weight of 369.47 g/mol. Its IUPAC name is N-[2-[[N-ethyl-N'-[2-(4-methoxyphenyl)ethyl]carbamimidoyl]amino]ethyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[2-[[N-ethyl-N'-[2-(4-methoxyphenyl)ethyl]carbamimidoyl]amino]ethyl]pyridine-3-carboxamide
PubChem CID111170543
Molecular FormulaC20H27N5O2
Molecular Weight369.47 g/mol
Exact Mass369.22
IUPAC NameN-[2-[[N-ethyl-N'-[2-(4-methoxyphenyl)ethyl]carbamimidoyl]amino]ethyl]pyridine-3-carboxamide
SMILESCCN/C(=N\CCc1ccc(OC)cc1)NCCNC(=O)c1cccnc1
InChIInChI=1S/C20H27N5O2/c1-3-22-20(24-12-10-16-6-8-18(27-2)9-7-16)25-14-13-23-19(26)17-5-4-11-21-15-17/h4-9,11,15H,3,10,12-14H2,1-2H3,(H,23,26)(H2,22,24,25)
InChIKeyFCAWQRDQMBGIOB-UHFFFAOYSA-N
XLogP1.62
TPSA87.64 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 51.62
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

N-[2-[[N'-[2-[3-(dimethylcarbamoyl)phenyl]ethyl]-N-ethylcarbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide
CID 111669697
N-[2-[[N'-[2-(2-chlorophenyl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide
CID 111883050
N-[2-[[N'-[2-(cyclohexen-1-yl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide
CID 111208445
N-[2-[(4-methoxyphenyl)methylamino]ethyl]pyridine-3-carboxamide
CID 4238549
N-[2-[[ethylamino-(2-phenoxyethylamino)methylidene]amino]ethyl]pyridine-3-carboxamide;hydroiodide
CID 111004866
N-[2-[[N'-[(4-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide
CID 111131763
N-[2-[[N-ethyl-N'-[2-(3-fluorophenyl)ethyl]carbamimidoyl]amino]ethyl]-3-methoxybenzamide
CID 111395835
3-[2-[[N-ethyl-N'-[2-(4-methoxyphenyl)ethyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111634512
N-[2-[[N-ethyl-N'-[2-(2-fluorophenyl)ethyl]carbamimidoyl]amino]ethyl]-4-methoxybenzamide
CID 111361491
N-[2-[[N-ethyl-N'-[3-(1-phenylethoxy)propyl]carbamimidoyl]amino]ethyl]pyridine-3-carboxamide
CID 111403093
N-[2-[[ethylamino-(3-methylbutan-2-ylamino)methylidene]amino]ethyl]pyridine-3-carboxamide
CID 111000715
N-[2-[[N-ethyl-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide
CID 110995564

Frequently Asked Questions

What is the IUPAC name of N-[2-[[N-ethyl-N'-[2-(4-methoxyphenyl)ethyl]carbamimidoyl]amino]ethyl]pyridine-3-carboxamide?
The IUPAC name of N-[2-[[N-ethyl-N'-[2-(4-methoxyphenyl)ethyl]carbamimidoyl]amino]ethyl]pyridine-3-carboxamide (CID 111170543) is N-[2-[[N-ethyl-N'-[2-(4-methoxyphenyl)ethyl]carbamimidoyl]amino]ethyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[2-[[N-ethyl-N'-[2-(4-methoxyphenyl)ethyl]carbamimidoyl]amino]ethyl]pyridine-3-carboxamide?
The canonical SMILES for N-[2-[[N-ethyl-N'-[2-(4-methoxyphenyl)ethyl]carbamimidoyl]amino]ethyl]pyridine-3-carboxamide is CCN/C(=N\CCc1ccc(OC)cc1)NCCNC(=O)c1cccnc1.
What is the InChIKey of N-[2-[[N-ethyl-N'-[2-(4-methoxyphenyl)ethyl]carbamimidoyl]amino]ethyl]pyridine-3-carboxamide?
The InChIKey is FCAWQRDQMBGIOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O2/c1-3-22-20(24-12-10-16-6-8-18(27-2)9-7-16)25-14-13-23-19(26)17-5-4-11-21-15-17/h4-9,11,15H,3,10,12-14H2,1-2H3,(H,23,26)(H2,22,24,25).
What are the key properties of N-[2-[[N-ethyl-N'-[2-(4-methoxyphenyl)ethyl]carbamimidoyl]amino]ethyl]pyridine-3-carboxamide?
N-[2-[[N-ethyl-N'-[2-(4-methoxyphenyl)ethyl]carbamimidoyl]amino]ethyl]pyridine-3-carboxamide has a molecular weight of 369.47 g/mol, XLogP of 1.62, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[N-ethyl-N'-[2-(4-methoxyphenyl)ethyl]carbamimidoyl]amino]ethyl]pyridine-3-carboxamide is sourced from PubChem (CID 111170543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).