N-cyclopentyl-3-[[N-[1-(3,4-diethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide

C22H37IN4O3 — CID 111298094

IUPACN-cyclopentyl-3-[[N-[1-(3,4-diethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide
SMILESCCOc1ccc(C(C)N/C(=N/C)NCCC(=O)NC2CCCC2)cc1OCC.I
InChIInChI=1S/C22H36N4O3.HI/c1-5-28-19-12-11-17(15-20(19)29-6-2)16(3)25-22(23-4)24-14-13-21(27)26-18-9-7-8-10-18;/h11-12,15-16,18H,5-10,13-14H2,1-4H3,(H,26,27)(H2,23,24,25);1H
InChIKeyUYYIBEPYUOUDCA-UHFFFAOYSA-N
MW532.47 g/mol
LogP3.78
Rot. Bonds10

About N-cyclopentyl-3-[[N-[1-(3,4-diethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide

N-cyclopentyl-3-[[N-[1-(3,4-diethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide (PubChem CID 111298094) has the molecular formula C22H37IN4O3 and a molecular weight of 532.47 g/mol. Its IUPAC name is N-cyclopentyl-3-[[N-[1-(3,4-diethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide.

Molecular Properties

Compound NameN-cyclopentyl-3-[[N-[1-(3,4-diethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide
PubChem CID111298094
Molecular FormulaC22H37IN4O3
Molecular Weight532.47 g/mol
Exact Mass532.19
IUPAC NameN-cyclopentyl-3-[[N-[1-(3,4-diethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide
SMILESCCOc1ccc(C(C)N/C(=N/C)NCCC(=O)NC2CCCC2)cc1OCC.I
InChIInChI=1S/C22H36N4O3.HI/c1-5-28-19-12-11-17(15-20(19)29-6-2)16(3)25-22(23-4)24-14-13-21(27)26-18-9-7-8-10-18;/h11-12,15-16,18H,5-10,13-14H2,1-4H3,(H,26,27)(H2,23,24,25);1H
InChIKeyUYYIBEPYUOUDCA-UHFFFAOYSA-N
XLogP3.78
TPSA83.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.47
LogP ≤ 53.78
H-Bond Donors ≤ 53
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

1-[1-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111297890
tert-butyl N-[2-[[N-[1-(3,4-diethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111298494
1-[3-(cyclopropylmethoxy)propyl]-3-[1-(3,4-diethoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111297786
N-cyclopentyl-3-[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]propanamide;hydroiodide
CID 111124554
1-[1-(3,4-diethoxyphenyl)ethyl]-3-(2-methoxyethyl)-2-methylguanidine
CID 111298235
N-tert-butyl-2-[[N-[1-(3,4-diethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide
CID 111298145
N-cyclopropyl-4-[[N-[1-(4-ethylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]butanamide;hydroiodide
CID 111321681
1-[1-(3,4-diethoxyphenyl)ethyl]-3-(5-methoxypentyl)-2-methylguanidine
CID 111297707
1-[1-(3,4-diethoxyphenyl)ethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111298238
N-[3-[[N-[1-(3,4-diethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide
CID 111297740
1-[1-(3,4-diethoxyphenyl)ethyl]-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-methylguanidine
CID 111298283
1-[1-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine
CID 111298415

Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-3-[[N-[1-(3,4-diethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide?
The IUPAC name of N-cyclopentyl-3-[[N-[1-(3,4-diethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide (CID 111298094) is N-cyclopentyl-3-[[N-[1-(3,4-diethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide.
What is the SMILES notation for N-cyclopentyl-3-[[N-[1-(3,4-diethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide?
The canonical SMILES for N-cyclopentyl-3-[[N-[1-(3,4-diethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide is CCOc1ccc(C(C)N/C(=N/C)NCCC(=O)NC2CCCC2)cc1OCC.I.
What is the InChIKey of N-cyclopentyl-3-[[N-[1-(3,4-diethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide?
The InChIKey is UYYIBEPYUOUDCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N4O3.HI/c1-5-28-19-12-11-17(15-20(19)29-6-2)16(3)25-22(23-4)24-14-13-21(27)26-18-9-7-8-10-18;/h11-12,15-16,18H,5-10,13-14H2,1-4H3,(H,26,27)(H2,23,24,25);1H.
What are the key properties of N-cyclopentyl-3-[[N-[1-(3,4-diethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide?
N-cyclopentyl-3-[[N-[1-(3,4-diethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide has a molecular weight of 532.47 g/mol, XLogP of 3.78, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-3-[[N-[1-(3,4-diethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide is sourced from PubChem (CID 111298094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).