3-[[[2-(3,4-dimethoxyphenyl)ethylamino]-(ethylamino)methylidene]amino]-N-(5-methyl-2-pyridinyl)propanamide

C22H31N5O3 — CID 111213833

IUPAC3-[[[2-(3,4-dimethoxyphenyl)ethylamino]-(ethylamino)methylidene]amino]-N-(5-methyl-2-pyridinyl)propanamide
SMILESCCN/C(=N\CCC(=O)Nc1ccc(C)cn1)NCCc1ccc(OC)c(OC)c1
InChIInChI=1S/C22H31N5O3/c1-5-23-22(24-12-10-17-7-8-18(29-3)19(14-17)30-4)25-13-11-21(28)27-20-9-6-16(2)15-26-20/h6-9,14-15H,5,10-13H2,1-4H3,(H2,23,24,25)(H,26,27,28)
InChIKeyWQBKOLLRGRZGET-UHFFFAOYSA-N
MW413.52 g/mol
LogP2.53
Rot. Bonds10

About 3-[[[2-(3,4-dimethoxyphenyl)ethylamino]-(ethylamino)methylidene]amino]-N-(5-methyl-2-pyridinyl)propanamide

3-[[[2-(3,4-dimethoxyphenyl)ethylamino]-(ethylamino)methylidene]amino]-N-(5-methyl-2-pyridinyl)propanamide (PubChem CID 111213833) has the molecular formula C22H31N5O3 and a molecular weight of 413.52 g/mol. Its IUPAC name is 3-[[[2-(3,4-dimethoxyphenyl)ethylamino]-(ethylamino)methylidene]amino]-N-(5-methyl-2-pyridinyl)propanamide.

Molecular Properties

Compound Name3-[[[2-(3,4-dimethoxyphenyl)ethylamino]-(ethylamino)methylidene]amino]-N-(5-methyl-2-pyridinyl)propanamide
PubChem CID111213833
Molecular FormulaC22H31N5O3
Molecular Weight413.52 g/mol
Exact Mass413.24
IUPAC Name3-[[[2-(3,4-dimethoxyphenyl)ethylamino]-(ethylamino)methylidene]amino]-N-(5-methyl-2-pyridinyl)propanamide
SMILESCCN/C(=N\CCC(=O)Nc1ccc(C)cn1)NCCc1ccc(OC)c(OC)c1
InChIInChI=1S/C22H31N5O3/c1-5-23-22(24-12-10-17-7-8-18(29-3)19(14-17)30-4)25-13-11-21(28)27-20-9-6-16(2)15-26-20/h6-9,14-15H,5,10-13H2,1-4H3,(H2,23,24,25)(H,26,27,28)
InChIKeyWQBKOLLRGRZGET-UHFFFAOYSA-N
XLogP2.53
TPSA96.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

3-[2-[[N-ethyl-N'-[3-[(5-methyl-2-pyridinyl)amino]-3-oxopropyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111631697
3-[[ethylamino-[2-(2-fluorophenyl)ethylamino]methylidene]amino]-N-(5-methyl-2-pyridinyl)propanamide
CID 111362681
3-[[N-[(3,4-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide
CID 111202913
3-[[ethylamino-(2-phenoxyethylamino)methylidene]amino]-N-(5-methyl-2-pyridinyl)propanamide
CID 111005549
3-[[N-ethyl-N'-(3-methoxypropyl)carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide
CID 110974911
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-(3,4-dimethoxyphenyl)propyl]-3-ethylguanidine
CID 111213781
methyl 3-[[ethylamino-[2-(3-methoxy-4-methylphenyl)ethylamino]methylidene]amino]propanoate;hydroiodide
CID 111588964
N-[4-[2-[[[2-(3,4-dimethoxyphenyl)ethylamino]-(ethylamino)methylidene]amino]ethyl]phenyl]acetamide;hydroiodide
CID 111214640
N-cyclopentyl-3-[[ethylamino-[2-(3-methoxy-4-methylphenyl)ethylamino]methylidene]amino]propanamide;hydroiodide
CID 111589529
3-[[ethylamino-(propan-2-ylamino)methylidene]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide
CID 111126583
3-[[N-ethyl-N'-[3-(2-methoxyethoxy)propyl]carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide
CID 111406446
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[2-(4-methoxyphenyl)ethyl]guanidine
CID 111170026

Frequently Asked Questions

What is the IUPAC name of 3-[[[2-(3,4-dimethoxyphenyl)ethylamino]-(ethylamino)methylidene]amino]-N-(5-methyl-2-pyridinyl)propanamide?
The IUPAC name of 3-[[[2-(3,4-dimethoxyphenyl)ethylamino]-(ethylamino)methylidene]amino]-N-(5-methyl-2-pyridinyl)propanamide (CID 111213833) is 3-[[[2-(3,4-dimethoxyphenyl)ethylamino]-(ethylamino)methylidene]amino]-N-(5-methyl-2-pyridinyl)propanamide.
What is the SMILES notation for 3-[[[2-(3,4-dimethoxyphenyl)ethylamino]-(ethylamino)methylidene]amino]-N-(5-methyl-2-pyridinyl)propanamide?
The canonical SMILES for 3-[[[2-(3,4-dimethoxyphenyl)ethylamino]-(ethylamino)methylidene]amino]-N-(5-methyl-2-pyridinyl)propanamide is CCN/C(=N\CCC(=O)Nc1ccc(C)cn1)NCCc1ccc(OC)c(OC)c1.
What is the InChIKey of 3-[[[2-(3,4-dimethoxyphenyl)ethylamino]-(ethylamino)methylidene]amino]-N-(5-methyl-2-pyridinyl)propanamide?
The InChIKey is WQBKOLLRGRZGET-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O3/c1-5-23-22(24-12-10-17-7-8-18(29-3)19(14-17)30-4)25-13-11-21(28)27-20-9-6-16(2)15-26-20/h6-9,14-15H,5,10-13H2,1-4H3,(H2,23,24,25)(H,26,27,28).
What are the key properties of 3-[[[2-(3,4-dimethoxyphenyl)ethylamino]-(ethylamino)methylidene]amino]-N-(5-methyl-2-pyridinyl)propanamide?
3-[[[2-(3,4-dimethoxyphenyl)ethylamino]-(ethylamino)methylidene]amino]-N-(5-methyl-2-pyridinyl)propanamide has a molecular weight of 413.52 g/mol, XLogP of 2.53, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[2-(3,4-dimethoxyphenyl)ethylamino]-(ethylamino)methylidene]amino]-N-(5-methyl-2-pyridinyl)propanamide is sourced from PubChem (CID 111213833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).