N-benzyl-N-methyl-3-[[N'-methyl-N-(3-methyl-2-morpholin-4-ylbutyl)carbamimidoyl]amino]propanamide;hydroiodide

C22H38IN5O2 — CID 111930887

IUPACN-benzyl-N-methyl-3-[[N'-methyl-N-(3-methyl-2-morpholin-4-ylbutyl)carbamimidoyl]amino]propanamide;hydroiodide
SMILESC/N=C(\NCCC(=O)N(C)Cc1ccccc1)NCC(C(C)C)N1CCOCC1.I
InChIInChI=1S/C22H37N5O2.HI/c1-18(2)20(27-12-14-29-15-13-27)16-25-22(23-3)24-11-10-21(28)26(4)17-19-8-6-5-7-9-19;/h5-9,18,20H,10-17H2,1-4H3,(H2,23,24,25);1H
InChIKeyFAYFQDLPBNENQT-UHFFFAOYSA-N
MW531.48 g/mol
LogP2.17
Rot. Bonds9

About N-benzyl-N-methyl-3-[[N'-methyl-N-(3-methyl-2-morpholin-4-ylbutyl)carbamimidoyl]amino]propanamide;hydroiodide

N-benzyl-N-methyl-3-[[N'-methyl-N-(3-methyl-2-morpholin-4-ylbutyl)carbamimidoyl]amino]propanamide;hydroiodide (PubChem CID 111930887) has the molecular formula C22H38IN5O2 and a molecular weight of 531.48 g/mol. Its IUPAC name is N-benzyl-N-methyl-3-[[N'-methyl-N-(3-methyl-2-morpholin-4-ylbutyl)carbamimidoyl]amino]propanamide;hydroiodide.

Molecular Properties

Compound NameN-benzyl-N-methyl-3-[[N'-methyl-N-(3-methyl-2-morpholin-4-ylbutyl)carbamimidoyl]amino]propanamide;hydroiodide
PubChem CID111930887
Molecular FormulaC22H38IN5O2
Molecular Weight531.48 g/mol
Exact Mass531.21
IUPAC NameN-benzyl-N-methyl-3-[[N'-methyl-N-(3-methyl-2-morpholin-4-ylbutyl)carbamimidoyl]amino]propanamide;hydroiodide
SMILESC/N=C(\NCCC(=O)N(C)Cc1ccccc1)NCC(C(C)C)N1CCOCC1.I
InChIInChI=1S/C22H37N5O2.HI/c1-18(2)20(27-12-14-29-15-13-27)16-25-22(23-3)24-11-10-21(28)26(4)17-19-8-6-5-7-9-19;/h5-9,18,20H,10-17H2,1-4H3,(H2,23,24,25);1H
InChIKeyFAYFQDLPBNENQT-UHFFFAOYSA-N
XLogP2.17
TPSA69.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.48
LogP ≤ 52.17
H-Bond Donors ≤ 52
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-[2-[benzyl(methyl)amino]ethyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine
CID 111931760
2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-(2-phenylpropyl)guanidine;hydroiodide
CID 111342370
N-benzyl-3-[[N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]-N-methylpropanamide;hydroiodide
CID 111008126
N-[2-[[N'-methyl-N-(3-methyl-2-morpholin-4-ylbutyl)carbamimidoyl]amino]ethyl]furan-2-carboxamide
CID 111931402
1-[2-(benzylsulfamoyl)ethyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 111930176
1-[2-(benzenesulfonyl)ethyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine
CID 111931706
N-benzyl-N-methyl-3-[[N'-methyl-N-(2-phenylsulfanylpropyl)carbamimidoyl]amino]propanamide
CID 111676950
N-benzyl-N-methyl-3-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]propanamide
CID 111134571
N-benzyl-N-methyl-3-[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]propanamide;hydroiodide
CID 110981764
2-[[N'-methyl-N-(3-methyl-2-morpholin-4-ylbutyl)carbamimidoyl]amino]-N-phenylacetamide
CID 111930245
1-[2-[4-(dimethylamino)phenyl]ethyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine
CID 111931554
1-[3-(benzenesulfonyl)propyl]-2-methyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 111930568

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-methyl-3-[[N'-methyl-N-(3-methyl-2-morpholin-4-ylbutyl)carbamimidoyl]amino]propanamide;hydroiodide?
The IUPAC name of N-benzyl-N-methyl-3-[[N'-methyl-N-(3-methyl-2-morpholin-4-ylbutyl)carbamimidoyl]amino]propanamide;hydroiodide (CID 111930887) is N-benzyl-N-methyl-3-[[N'-methyl-N-(3-methyl-2-morpholin-4-ylbutyl)carbamimidoyl]amino]propanamide;hydroiodide.
What is the SMILES notation for N-benzyl-N-methyl-3-[[N'-methyl-N-(3-methyl-2-morpholin-4-ylbutyl)carbamimidoyl]amino]propanamide;hydroiodide?
The canonical SMILES for N-benzyl-N-methyl-3-[[N'-methyl-N-(3-methyl-2-morpholin-4-ylbutyl)carbamimidoyl]amino]propanamide;hydroiodide is C/N=C(\NCCC(=O)N(C)Cc1ccccc1)NCC(C(C)C)N1CCOCC1.I.
What is the InChIKey of N-benzyl-N-methyl-3-[[N'-methyl-N-(3-methyl-2-morpholin-4-ylbutyl)carbamimidoyl]amino]propanamide;hydroiodide?
The InChIKey is FAYFQDLPBNENQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N5O2.HI/c1-18(2)20(27-12-14-29-15-13-27)16-25-22(23-3)24-11-10-21(28)26(4)17-19-8-6-5-7-9-19;/h5-9,18,20H,10-17H2,1-4H3,(H2,23,24,25);1H.
What are the key properties of N-benzyl-N-methyl-3-[[N'-methyl-N-(3-methyl-2-morpholin-4-ylbutyl)carbamimidoyl]amino]propanamide;hydroiodide?
N-benzyl-N-methyl-3-[[N'-methyl-N-(3-methyl-2-morpholin-4-ylbutyl)carbamimidoyl]amino]propanamide;hydroiodide has a molecular weight of 531.48 g/mol, XLogP of 2.17, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-methyl-3-[[N'-methyl-N-(3-methyl-2-morpholin-4-ylbutyl)carbamimidoyl]amino]propanamide;hydroiodide is sourced from PubChem (CID 111930887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).