4-methoxy-N-[2-[[N'-(3-morpholin-4-ylpropyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide

C18H30IN5O3 — CID 111055700

IUPAC4-methoxy-N-[2-[[N'-(3-morpholin-4-ylpropyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
SMILESCOc1ccc(C(=O)NCCN/C(N)=N/CCCN2CCOCC2)cc1.I
InChIInChI=1S/C18H29N5O3.HI/c1-25-16-5-3-15(4-6-16)17(24)20-8-9-22-18(19)21-7-2-10-23-11-13-26-14-12-23;/h3-6H,2,7-14H2,1H3,(H,20,24)(H3,19,21,22);1H
InChIKeyACTSKTXBLZUTQU-UHFFFAOYSA-N
MW491.37 g/mol
LogP0.67
Rot. Bonds9

About 4-methoxy-N-[2-[[N'-(3-morpholin-4-ylpropyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide

4-methoxy-N-[2-[[N'-(3-morpholin-4-ylpropyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide (PubChem CID 111055700) has the molecular formula C18H30IN5O3 and a molecular weight of 491.37 g/mol. Its IUPAC name is 4-methoxy-N-[2-[[N'-(3-morpholin-4-ylpropyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide.

Molecular Properties

Compound Name4-methoxy-N-[2-[[N'-(3-morpholin-4-ylpropyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
PubChem CID111055700
Molecular FormulaC18H30IN5O3
Molecular Weight491.37 g/mol
Exact Mass491.14
IUPAC Name4-methoxy-N-[2-[[N'-(3-morpholin-4-ylpropyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
SMILESCOc1ccc(C(=O)NCCN/C(N)=N/CCCN2CCOCC2)cc1.I
InChIInChI=1S/C18H29N5O3.HI/c1-25-16-5-3-15(4-6-16)17(24)20-8-9-22-18(19)21-7-2-10-23-11-13-26-14-12-23;/h3-6H,2,7-14H2,1H3,(H,20,24)(H3,19,21,22);1H
InChIKeyACTSKTXBLZUTQU-UHFFFAOYSA-N
XLogP0.67
TPSA101.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.37
LogP ≤ 50.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

1-[2-(4-methoxyphenoxy)ethyl]-2-(3-morpholin-4-ylpropyl)guanidine
CID 111036224
4-[[[amino-(3-morpholin-4-ylpropylamino)methylidene]amino]methyl]-N-butylbenzamide;hydroiodide
CID 111070801
1-[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111036173
2-[2-(4-methoxyphenoxy)propyl]-1-(3-morpholin-4-ylpropyl)guanidine
CID 111801288
1-[2-(4-methoxyphenyl)ethyl]-2-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 110927209
1-butyl-2-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]guanidine;hydroiodide
CID 111035074
4-methoxy-N-(2-morpholin-4-ylethylcarbamoyl)benzamide
CID 23875507
1-N,4-N-bis(3-morpholin-4-ylpropyl)benzene-1,4-dicarboxamide;hydrochloride
CID 54609927
4-[[(4-methoxyphenyl)sulfonylamino]methyl]-N-(3-morpholin-4-ylpropyl)benzamide
CID 126479402
tert-butyl N-[4-[[N'-(3-morpholin-4-ylpropyl)carbamimidoyl]amino]butyl]carbamate;hydroiodide
CID 110026996
1-[2-[4-(2-methylpropoxy)phenyl]ethyl]-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111806293
3-[[N'-(3-morpholin-4-ylpropyl)carbamimidoyl]amino]-N-propylpropanamide;hydroiodide
CID 111077888

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[2-[[N'-(3-morpholin-4-ylpropyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide?
The IUPAC name of 4-methoxy-N-[2-[[N'-(3-morpholin-4-ylpropyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide (CID 111055700) is 4-methoxy-N-[2-[[N'-(3-morpholin-4-ylpropyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide.
What is the SMILES notation for 4-methoxy-N-[2-[[N'-(3-morpholin-4-ylpropyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide?
The canonical SMILES for 4-methoxy-N-[2-[[N'-(3-morpholin-4-ylpropyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide is COc1ccc(C(=O)NCCN/C(N)=N/CCCN2CCOCC2)cc1.I.
What is the InChIKey of 4-methoxy-N-[2-[[N'-(3-morpholin-4-ylpropyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide?
The InChIKey is ACTSKTXBLZUTQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N5O3.HI/c1-25-16-5-3-15(4-6-16)17(24)20-8-9-22-18(19)21-7-2-10-23-11-13-26-14-12-23;/h3-6H,2,7-14H2,1H3,(H,20,24)(H3,19,21,22);1H.
What are the key properties of 4-methoxy-N-[2-[[N'-(3-morpholin-4-ylpropyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide?
4-methoxy-N-[2-[[N'-(3-morpholin-4-ylpropyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide has a molecular weight of 491.37 g/mol, XLogP of 0.67, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[2-[[N'-(3-morpholin-4-ylpropyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide is sourced from PubChem (CID 111055700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).