3-[2-[[N-ethyl-N'-[3-[(5-methyl-2-pyridinyl)amino]-3-oxopropyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide

C22H31IN6O2 — CID 111631697

IUPAC3-[2-[[N-ethyl-N'-[3-[(5-methyl-2-pyridinyl)amino]-3-oxopropyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
SMILESCCN/C(=N\CCC(=O)Nc1ccc(C)cn1)NCCc1cccc(C(=O)NC)c1.I
InChIInChI=1S/C22H30N6O2.HI/c1-4-24-22(25-12-10-17-6-5-7-18(14-17)21(30)23-3)26-13-11-20(29)28-19-9-8-16(2)15-27-19;/h5-9,14-15H,4,10-13H2,1-3H3,(H,23,30)(H2,24,25,26)(H,27,28,29);1H
InChIKeySQZVHNBNRUQDGE-UHFFFAOYSA-N
MW538.43 g/mol
LogP2.49
Rot. Bonds9

About 3-[2-[[N-ethyl-N'-[3-[(5-methyl-2-pyridinyl)amino]-3-oxopropyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide

3-[2-[[N-ethyl-N'-[3-[(5-methyl-2-pyridinyl)amino]-3-oxopropyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide (PubChem CID 111631697) has the molecular formula C22H31IN6O2 and a molecular weight of 538.43 g/mol. Its IUPAC name is 3-[2-[[N-ethyl-N'-[3-[(5-methyl-2-pyridinyl)amino]-3-oxopropyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide.

Molecular Properties

Compound Name3-[2-[[N-ethyl-N'-[3-[(5-methyl-2-pyridinyl)amino]-3-oxopropyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
PubChem CID111631697
Molecular FormulaC22H31IN6O2
Molecular Weight538.43 g/mol
Exact Mass538.16
IUPAC Name3-[2-[[N-ethyl-N'-[3-[(5-methyl-2-pyridinyl)amino]-3-oxopropyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
SMILESCCN/C(=N\CCC(=O)Nc1ccc(C)cn1)NCCc1cccc(C(=O)NC)c1.I
InChIInChI=1S/C22H30N6O2.HI/c1-4-24-22(25-12-10-17-6-5-7-18(14-17)21(30)23-3)26-13-11-20(29)28-19-9-8-16(2)15-27-19;/h5-9,14-15H,4,10-13H2,1-3H3,(H,23,30)(H2,24,25,26)(H,27,28,29);1H
InChIKeySQZVHNBNRUQDGE-UHFFFAOYSA-N
XLogP2.49
TPSA107.51 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.43
LogP ≤ 52.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

3-[bis(ethylamino)methylideneamino]-N-(5-methyl-2-pyridinyl)propanamide
CID 110927806
3-[[[2-(3,4-dimethoxyphenyl)ethylamino]-(ethylamino)methylidene]amino]-N-(5-methyl-2-pyridinyl)propanamide
CID 111213833
3-[[ethylamino-[2-(2-fluorophenyl)ethylamino]methylidene]amino]-N-(5-methyl-2-pyridinyl)propanamide
CID 111362681
3-[2-[[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111987974
3-[2-[[N-ethyl-N'-(3-oxo-3-pyrrolidin-1-ylpropyl)carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111632103
3-[2-[[ethylamino-[2-(4-methylphenoxy)ethylamino]methylidene]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111632782
3-[2-[[N-ethyl-N'-[3-(5-methyl-1H-pyrazol-4-yl)propyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111632752
3-[[ethylamino-(2-phenoxyethylamino)methylidene]amino]-N-(5-methyl-2-pyridinyl)propanamide
CID 111005549
3-[[ethylamino-[2-(1H-indol-3-yl)ethylamino]methylidene]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide
CID 110996264
3-[2-[[N-ethyl-N'-(pyridin-2-ylmethyl)carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111632353
3-[2-[[N-ethyl-N'-[2-(4-methoxyphenyl)ethyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111634512
3-[[ethylamino-(propan-2-ylamino)methylidene]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide
CID 111126583

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[N-ethyl-N'-[3-[(5-methyl-2-pyridinyl)amino]-3-oxopropyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide?
The IUPAC name of 3-[2-[[N-ethyl-N'-[3-[(5-methyl-2-pyridinyl)amino]-3-oxopropyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide (CID 111631697) is 3-[2-[[N-ethyl-N'-[3-[(5-methyl-2-pyridinyl)amino]-3-oxopropyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide.
What is the SMILES notation for 3-[2-[[N-ethyl-N'-[3-[(5-methyl-2-pyridinyl)amino]-3-oxopropyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide?
The canonical SMILES for 3-[2-[[N-ethyl-N'-[3-[(5-methyl-2-pyridinyl)amino]-3-oxopropyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide is CCN/C(=N\CCC(=O)Nc1ccc(C)cn1)NCCc1cccc(C(=O)NC)c1.I.
What is the InChIKey of 3-[2-[[N-ethyl-N'-[3-[(5-methyl-2-pyridinyl)amino]-3-oxopropyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide?
The InChIKey is SQZVHNBNRUQDGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6O2.HI/c1-4-24-22(25-12-10-17-6-5-7-18(14-17)21(30)23-3)26-13-11-20(29)28-19-9-8-16(2)15-27-19;/h5-9,14-15H,4,10-13H2,1-3H3,(H,23,30)(H2,24,25,26)(H,27,28,29);1H.
What are the key properties of 3-[2-[[N-ethyl-N'-[3-[(5-methyl-2-pyridinyl)amino]-3-oxopropyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide?
3-[2-[[N-ethyl-N'-[3-[(5-methyl-2-pyridinyl)amino]-3-oxopropyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide has a molecular weight of 538.43 g/mol, XLogP of 2.49, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[N-ethyl-N'-[3-[(5-methyl-2-pyridinyl)amino]-3-oxopropyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide is sourced from PubChem (CID 111631697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).