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

C21H29N5O — CID 111622238

IUPACN-[2-[[N-ethyl-N'-[2-(4-methylphenyl)propyl]carbamimidoyl]amino]ethyl]pyridine-3-carboxamide
SMILESCCN/C(=N\CC(C)c1ccc(C)cc1)NCCNC(=O)c1cccnc1
InChIInChI=1S/C21H29N5O/c1-4-23-21(26-14-17(3)18-9-7-16(2)8-10-18)25-13-12-24-20(27)19-6-5-11-22-15-19/h5-11,15,17H,4,12-14H2,1-3H3,(H,24,27)(H2,23,25,26)
InChIKeyFKKXHQDHALYOGT-UHFFFAOYSA-N
MW367.50 g/mol
LogP2.48
Rot. Bonds8

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

N-[2-[[N-ethyl-N'-[2-(4-methylphenyl)propyl]carbamimidoyl]amino]ethyl]pyridine-3-carboxamide (PubChem CID 111622238) has the molecular formula C21H29N5O and a molecular weight of 367.50 g/mol. Its IUPAC name is N-[2-[[N-ethyl-N'-[2-(4-methylphenyl)propyl]carbamimidoyl]amino]ethyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[2-[[N-ethyl-N'-[2-(4-methylphenyl)propyl]carbamimidoyl]amino]ethyl]pyridine-3-carboxamide
PubChem CID111622238
Molecular FormulaC21H29N5O
Molecular Weight367.50 g/mol
Exact Mass367.24
IUPAC NameN-[2-[[N-ethyl-N'-[2-(4-methylphenyl)propyl]carbamimidoyl]amino]ethyl]pyridine-3-carboxamide
SMILESCCN/C(=N\CC(C)c1ccc(C)cc1)NCCNC(=O)c1cccnc1
InChIInChI=1S/C21H29N5O/c1-4-23-21(26-14-17(3)18-9-7-16(2)8-10-18)25-13-12-24-20(27)19-6-5-11-22-15-19/h5-11,15,17H,4,12-14H2,1-3H3,(H,24,27)(H2,23,25,26)
InChIKeyFKKXHQDHALYOGT-UHFFFAOYSA-N
XLogP2.48
TPSA78.41 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.50
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-(4-methylphenyl)propyl]-3-(2-pyridin-3-ylethyl)guanidine
CID 111622618
N-[2-[[N-ethyl-N'-(2-methyl-3-thiophen-2-ylpropyl)carbamimidoyl]amino]ethyl]pyridine-3-carboxamide
CID 111673888
N-[2-[[N-ethyl-N'-[2-(3-fluorophenoxy)propyl]carbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide
CID 111681605
N-[2-[[N-ethyl-N'-[3-(1-phenylethoxy)propyl]carbamimidoyl]amino]ethyl]pyridine-3-carboxamide
CID 111403093
N-[2-[[N-ethyl-N'-[(5-methyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide
CID 111524555
N-[2-[[ethylamino-(3-methylbutan-2-ylamino)methylidene]amino]ethyl]pyridine-3-carboxamide
CID 111000715
N-[2-[[N'-[(4-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide
CID 111131763
N-[2-[[N-ethyl-N'-(2-phenylpropyl)carbamimidoyl]amino]ethyl]-2-methylpropanamide
CID 111343083
1-ethyl-3-[2-(2-methoxyethoxy)ethyl]-2-[2-(4-methylphenyl)propyl]guanidine;hydroiodide
CID 111622407
N-[2-[[N-ethyl-N'-[(3-fluoro-4-methylphenyl)methyl]carbamimidoyl]amino]ethyl]pyridine-3-carboxamide
CID 111845111
N-[2-[[N-ethyl-N'-[2-(4-methoxyphenyl)ethyl]carbamimidoyl]amino]ethyl]pyridine-3-carboxamide
CID 111170543
N-[2-[[N-ethyl-N'-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]carbamimidoyl]amino]ethyl]pyridine-3-carboxamide
CID 111586279

Frequently Asked Questions

What is the IUPAC name of N-[2-[[N-ethyl-N'-[2-(4-methylphenyl)propyl]carbamimidoyl]amino]ethyl]pyridine-3-carboxamide?
The IUPAC name of N-[2-[[N-ethyl-N'-[2-(4-methylphenyl)propyl]carbamimidoyl]amino]ethyl]pyridine-3-carboxamide (CID 111622238) is N-[2-[[N-ethyl-N'-[2-(4-methylphenyl)propyl]carbamimidoyl]amino]ethyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[2-[[N-ethyl-N'-[2-(4-methylphenyl)propyl]carbamimidoyl]amino]ethyl]pyridine-3-carboxamide?
The canonical SMILES for N-[2-[[N-ethyl-N'-[2-(4-methylphenyl)propyl]carbamimidoyl]amino]ethyl]pyridine-3-carboxamide is CCN/C(=N\CC(C)c1ccc(C)cc1)NCCNC(=O)c1cccnc1.
What is the InChIKey of N-[2-[[N-ethyl-N'-[2-(4-methylphenyl)propyl]carbamimidoyl]amino]ethyl]pyridine-3-carboxamide?
The InChIKey is FKKXHQDHALYOGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O/c1-4-23-21(26-14-17(3)18-9-7-16(2)8-10-18)25-13-12-24-20(27)19-6-5-11-22-15-19/h5-11,15,17H,4,12-14H2,1-3H3,(H,24,27)(H2,23,25,26).
What are the key properties of N-[2-[[N-ethyl-N'-[2-(4-methylphenyl)propyl]carbamimidoyl]amino]ethyl]pyridine-3-carboxamide?
N-[2-[[N-ethyl-N'-[2-(4-methylphenyl)propyl]carbamimidoyl]amino]ethyl]pyridine-3-carboxamide has a molecular weight of 367.50 g/mol, XLogP of 2.48, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[N-ethyl-N'-[2-(4-methylphenyl)propyl]carbamimidoyl]amino]ethyl]pyridine-3-carboxamide is sourced from PubChem (CID 111622238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).