2,2-dimethyl-N-[2-[[N'-methyl-N-(4-methyl-2-morpholin-4-ylpentyl)carbamimidoyl]amino]ethyl]propanamide;hydroiodide

C19H40IN5O2 — CID 111936040

IUPAC2,2-dimethyl-N-[2-[[N'-methyl-N-(4-methyl-2-morpholin-4-ylpentyl)carbamimidoyl]amino]ethyl]propanamide;hydroiodide
SMILESC/N=C(\NCCNC(=O)C(C)(C)C)NCC(CC(C)C)N1CCOCC1.I
InChIInChI=1S/C19H39N5O2.HI/c1-15(2)13-16(24-9-11-26-12-10-24)14-23-18(20-6)22-8-7-21-17(25)19(3,4)5;/h15-16H,7-14H2,1-6H3,(H,21,25)(H2,20,22,23);1H
InChIKeyLTOMCRYBQQTUIH-UHFFFAOYSA-N
MW497.47 g/mol
LogP1.68
Rot. Bonds8

About 2,2-dimethyl-N-[2-[[N'-methyl-N-(4-methyl-2-morpholin-4-ylpentyl)carbamimidoyl]amino]ethyl]propanamide;hydroiodide

2,2-dimethyl-N-[2-[[N'-methyl-N-(4-methyl-2-morpholin-4-ylpentyl)carbamimidoyl]amino]ethyl]propanamide;hydroiodide (PubChem CID 111936040) has the molecular formula C19H40IN5O2 and a molecular weight of 497.47 g/mol. Its IUPAC name is 2,2-dimethyl-N-[2-[[N'-methyl-N-(4-methyl-2-morpholin-4-ylpentyl)carbamimidoyl]amino]ethyl]propanamide;hydroiodide.

Molecular Properties

Compound Name2,2-dimethyl-N-[2-[[N'-methyl-N-(4-methyl-2-morpholin-4-ylpentyl)carbamimidoyl]amino]ethyl]propanamide;hydroiodide
PubChem CID111936040
Molecular FormulaC19H40IN5O2
Molecular Weight497.47 g/mol
Exact Mass497.22
IUPAC Name2,2-dimethyl-N-[2-[[N'-methyl-N-(4-methyl-2-morpholin-4-ylpentyl)carbamimidoyl]amino]ethyl]propanamide;hydroiodide
SMILESC/N=C(\NCCNC(=O)C(C)(C)C)NCC(CC(C)C)N1CCOCC1.I
InChIInChI=1S/C19H39N5O2.HI/c1-15(2)13-16(24-9-11-26-12-10-24)14-23-18(20-6)22-8-7-21-17(25)19(3,4)5;/h15-16H,7-14H2,1-6H3,(H,21,25)(H2,20,22,23);1H
InChIKeyLTOMCRYBQQTUIH-UHFFFAOYSA-N
XLogP1.68
TPSA77.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.47
LogP ≤ 51.68
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

2-methyl-N-[2-[[N'-methyl-N-(4-methyl-2-morpholin-4-ylpentyl)carbamimidoyl]amino]ethyl]propanamide
CID 111928490
2-cyclopentyl-N-[2-[[N'-methyl-N-(4-methyl-2-morpholin-4-ylpentyl)carbamimidoyl]amino]ethyl]acetamide;hydroiodide
CID 111936166
2-methyl-1-(4-methyl-2-morpholin-4-ylpentyl)-3-(2-methylsulfanylethyl)guanidine
CID 111345121
methyl 2-methyl-3-[[N'-methyl-N-(4-methyl-2-morpholin-4-ylpentyl)carbamimidoyl]amino]propanoate;hydroiodide
CID 111936206
1-[2-(azepan-1-yl)ethyl]-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide
CID 111936106
2-methyl-1-(4-methyl-2-pyrrolidin-1-ylpentyl)-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111042286
2-methyl-1-(4-methyl-2-morpholin-4-ylpentyl)-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111350301
N-(2-methoxyethyl)-2-[[N'-methyl-N-(4-methyl-2-morpholin-4-ylpentyl)carbamimidoyl]amino]acetamide;hydroiodide
CID 111935274
2-methyl-1-(4-methyl-2-morpholin-4-ylpentyl)-3-(3-propan-2-yloxypropyl)guanidine
CID 111246771
2-methyl-1-(4-methyl-2-pyrrolidin-1-ylpentyl)-3-(2-morpholin-4-ylethyl)guanidine
CID 111042287
N-cyclopropyl-4-[[N'-methyl-N-(4-methyl-2-morpholin-4-ylpentyl)carbamimidoyl]amino]butanamide
CID 111935471
1-(5-methoxypentyl)-2-methyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine
CID 111935379

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-N-[2-[[N'-methyl-N-(4-methyl-2-morpholin-4-ylpentyl)carbamimidoyl]amino]ethyl]propanamide;hydroiodide?
The IUPAC name of 2,2-dimethyl-N-[2-[[N'-methyl-N-(4-methyl-2-morpholin-4-ylpentyl)carbamimidoyl]amino]ethyl]propanamide;hydroiodide (CID 111936040) is 2,2-dimethyl-N-[2-[[N'-methyl-N-(4-methyl-2-morpholin-4-ylpentyl)carbamimidoyl]amino]ethyl]propanamide;hydroiodide.
What is the SMILES notation for 2,2-dimethyl-N-[2-[[N'-methyl-N-(4-methyl-2-morpholin-4-ylpentyl)carbamimidoyl]amino]ethyl]propanamide;hydroiodide?
The canonical SMILES for 2,2-dimethyl-N-[2-[[N'-methyl-N-(4-methyl-2-morpholin-4-ylpentyl)carbamimidoyl]amino]ethyl]propanamide;hydroiodide is C/N=C(\NCCNC(=O)C(C)(C)C)NCC(CC(C)C)N1CCOCC1.I.
What is the InChIKey of 2,2-dimethyl-N-[2-[[N'-methyl-N-(4-methyl-2-morpholin-4-ylpentyl)carbamimidoyl]amino]ethyl]propanamide;hydroiodide?
The InChIKey is LTOMCRYBQQTUIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H39N5O2.HI/c1-15(2)13-16(24-9-11-26-12-10-24)14-23-18(20-6)22-8-7-21-17(25)19(3,4)5;/h15-16H,7-14H2,1-6H3,(H,21,25)(H2,20,22,23);1H.
What are the key properties of 2,2-dimethyl-N-[2-[[N'-methyl-N-(4-methyl-2-morpholin-4-ylpentyl)carbamimidoyl]amino]ethyl]propanamide;hydroiodide?
2,2-dimethyl-N-[2-[[N'-methyl-N-(4-methyl-2-morpholin-4-ylpentyl)carbamimidoyl]amino]ethyl]propanamide;hydroiodide has a molecular weight of 497.47 g/mol, XLogP of 1.68, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-N-[2-[[N'-methyl-N-(4-methyl-2-morpholin-4-ylpentyl)carbamimidoyl]amino]ethyl]propanamide;hydroiodide is sourced from PubChem (CID 111936040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).