N-cyclopentyl-3-[[N-(3-ethoxypropyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]propanamide;hydroiodide

C22H37IN4O3 — CID 110926632

IUPACN-cyclopentyl-3-[[N-(3-ethoxypropyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]propanamide;hydroiodide
SMILESCCOCCCN/C(=N\Cc1ccc(OC)cc1)NCCC(=O)NC1CCCC1.I
InChIInChI=1S/C22H36N4O3.HI/c1-3-29-16-6-14-23-22(25-17-18-9-11-20(28-2)12-10-18)24-15-13-21(27)26-19-7-4-5-8-19;/h9-12,19H,3-8,13-17H2,1-2H3,(H,26,27)(H2,23,24,25);1H
InChIKeyTWNAKTZHAOAPFK-UHFFFAOYSA-N
MW532.47 g/mol
LogP3.22
Rot. Bonds12

About N-cyclopentyl-3-[[N-(3-ethoxypropyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]propanamide;hydroiodide

N-cyclopentyl-3-[[N-(3-ethoxypropyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]propanamide;hydroiodide (PubChem CID 110926632) has the molecular formula C22H37IN4O3 and a molecular weight of 532.47 g/mol. Its IUPAC name is N-cyclopentyl-3-[[N-(3-ethoxypropyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]propanamide;hydroiodide.

Molecular Properties

Compound NameN-cyclopentyl-3-[[N-(3-ethoxypropyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]propanamide;hydroiodide
PubChem CID110926632
Molecular FormulaC22H37IN4O3
Molecular Weight532.47 g/mol
Exact Mass532.19
IUPAC NameN-cyclopentyl-3-[[N-(3-ethoxypropyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]propanamide;hydroiodide
SMILESCCOCCCN/C(=N\Cc1ccc(OC)cc1)NCCC(=O)NC1CCCC1.I
InChIInChI=1S/C22H36N4O3.HI/c1-3-29-16-6-14-23-22(25-17-18-9-11-20(28-2)12-10-18)24-15-13-21(27)26-19-7-4-5-8-19;/h9-12,19H,3-8,13-17H2,1-2H3,(H,26,27)(H2,23,24,25);1H
InChIKeyTWNAKTZHAOAPFK-UHFFFAOYSA-N
XLogP3.22
TPSA83.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.47
LogP ≤ 53.22
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-cyclopropyl-2-[[N-(3-ethoxypropyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]acetamide
CID 110913899
3-[[N-(3-ethoxypropyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide
CID 110913327
2-cyclopentyl-N-[2-[[N-(3-ethoxypropyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]ethyl]acetamide;hydroiodide
CID 110927875
N-cyclopropyl-4-[[N-ethyl-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]butanamide
CID 111182878
3-[[N-(3-ethoxypropyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide
CID 110917175
3-[[N-(3-ethoxypropyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N-phenylpropanamide;hydroiodide
CID 111123615
1-(2-cyclopentyl-2-hydroxyethyl)-3-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111427124
1-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]-3-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine
CID 110925101
3-[[N-(3-ethoxypropyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide
CID 110927801
1-(3-ethoxypropyl)-3-ethyl-2-[(4-methoxyphenyl)methyl]guanidine
CID 110928223
methyl 7-[[N-(3-ethoxypropyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]heptanoate
CID 110926872
N-[2-[[N-(3-ethoxypropyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]ethyl]-4-methoxybenzamide
CID 110926821

Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-3-[[N-(3-ethoxypropyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]propanamide;hydroiodide?
The IUPAC name of N-cyclopentyl-3-[[N-(3-ethoxypropyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]propanamide;hydroiodide (CID 110926632) is N-cyclopentyl-3-[[N-(3-ethoxypropyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]propanamide;hydroiodide.
What is the SMILES notation for N-cyclopentyl-3-[[N-(3-ethoxypropyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]propanamide;hydroiodide?
The canonical SMILES for N-cyclopentyl-3-[[N-(3-ethoxypropyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]propanamide;hydroiodide is CCOCCCN/C(=N\Cc1ccc(OC)cc1)NCCC(=O)NC1CCCC1.I.
What is the InChIKey of N-cyclopentyl-3-[[N-(3-ethoxypropyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]propanamide;hydroiodide?
The InChIKey is TWNAKTZHAOAPFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N4O3.HI/c1-3-29-16-6-14-23-22(25-17-18-9-11-20(28-2)12-10-18)24-15-13-21(27)26-19-7-4-5-8-19;/h9-12,19H,3-8,13-17H2,1-2H3,(H,26,27)(H2,23,24,25);1H.
What are the key properties of N-cyclopentyl-3-[[N-(3-ethoxypropyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]propanamide;hydroiodide?
N-cyclopentyl-3-[[N-(3-ethoxypropyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]propanamide;hydroiodide has a molecular weight of 532.47 g/mol, XLogP of 3.22, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-3-[[N-(3-ethoxypropyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]propanamide;hydroiodide is sourced from PubChem (CID 110926632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).