2-[[N-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide

C21H32IN5O3 — CID 110049987

IUPAC2-[[N-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCOc1ccc(C/N=C(\NCC(=O)N(C)C)NCC2CC(=O)N(C3CC3)C2)cc1.I
InChIInChI=1S/C21H31N5O3.HI/c1-25(2)20(28)13-24-21(22-11-15-4-8-18(29-3)9-5-15)23-12-16-10-19(27)26(14-16)17-6-7-17;/h4-5,8-9,16-17H,6-7,10-14H2,1-3H3,(H2,22,23,24);1H
InChIKeyZNZSBHCBFPPPOP-UHFFFAOYSA-N
MW529.42 g/mol
LogP1.45
Rot. Bonds8

About 2-[[N-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide

2-[[N-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 110049987) has the molecular formula C21H32IN5O3 and a molecular weight of 529.42 g/mol. Its IUPAC name is 2-[[N-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[N-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
PubChem CID110049987
Molecular FormulaC21H32IN5O3
Molecular Weight529.42 g/mol
Exact Mass529.15
IUPAC Name2-[[N-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCOc1ccc(C/N=C(\NCC(=O)N(C)C)NCC2CC(=O)N(C3CC3)C2)cc1.I
InChIInChI=1S/C21H31N5O3.HI/c1-25(2)20(28)13-24-21(22-11-15-4-8-18(29-3)9-5-15)23-12-16-10-19(27)26(14-16)17-6-7-17;/h4-5,8-9,16-17H,6-7,10-14H2,1-3H3,(H2,22,23,24);1H
InChIKeyZNZSBHCBFPPPOP-UHFFFAOYSA-N
XLogP1.45
TPSA86.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.42
LogP ≤ 51.45
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

2-[[(cyclohexylmethylamino)-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110049991
2-[[N-ethyl-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111182548
2-[[N-(1-cyclopropylpiperidin-4-yl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 110038915
N-tert-butyl-2-[[N-[2-(dimethylamino)-2-oxoethyl]-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111842493
tert-butyl 3-[[N-[2-(dimethylamino)-2-oxoethyl]-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]pyrrolidine-1-carboxylate
CID 110040091
2-[[N'-[(4-methoxyphenyl)methyl]-N-(1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110040252
2-[[N'-[(4-methoxyphenyl)methyl]-N-(2-methylpropyl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111768575
methyl 4-[[[(cyclohexylmethylamino)-[[2-(dimethylamino)-2-oxoethyl]amino]methylidene]amino]methyl]benzoate
CID 111860555
2-[[[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methylamino]-(propylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110049986
2-[[N'-[(4-methoxyphenyl)methyl]-N-(1-propan-2-ylpiperidin-4-yl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111841723
2-[[N-[1-(4-chlorophenyl)pyrrolidin-3-yl]-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110049693
2-[[N-[2-(4-methoxyphenyl)ethyl]-N'-[(4-methylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111541435

Frequently Asked Questions

What is the IUPAC name of 2-[[N-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?
The IUPAC name of 2-[[N-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide (CID 110049987) is 2-[[N-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide.
What is the SMILES notation for 2-[[N-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?
The canonical SMILES for 2-[[N-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide is COc1ccc(C/N=C(\NCC(=O)N(C)C)NCC2CC(=O)N(C3CC3)C2)cc1.I.
What is the InChIKey of 2-[[N-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?
The InChIKey is ZNZSBHCBFPPPOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O3.HI/c1-25(2)20(28)13-24-21(22-11-15-4-8-18(29-3)9-5-15)23-12-16-10-19(27)26(14-16)17-6-7-17;/h4-5,8-9,16-17H,6-7,10-14H2,1-3H3,(H2,22,23,24);1H.
What are the key properties of 2-[[N-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?
2-[[N-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 529.42 g/mol, XLogP of 1.45, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 110049987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).