tert-butyl 3-[[N-[2-(dimethylamino)-2-oxoethyl]-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]pyrrolidine-1-carboxylate

C22H35N5O4 — CID 110040091

IUPACtert-butyl 3-[[N-[2-(dimethylamino)-2-oxoethyl]-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]pyrrolidine-1-carboxylate
SMILESCOc1ccc(C/N=C(\NCC(=O)N(C)C)NC2CCN(C(=O)OC(C)(C)C)C2)cc1
InChIInChI=1S/C22H35N5O4/c1-22(2,3)31-21(29)27-12-11-17(15-27)25-20(24-14-19(28)26(4)5)23-13-16-7-9-18(30-6)10-8-16/h7-10,17H,11-15H2,1-6H3,(H2,23,24,25)
InChIKeyLVHRYQFCCXJXOS-UHFFFAOYSA-N
MW433.55 g/mol
LogP1.83
Rot. Bonds6

About tert-butyl 3-[[N-[2-(dimethylamino)-2-oxoethyl]-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]pyrrolidine-1-carboxylate

tert-butyl 3-[[N-[2-(dimethylamino)-2-oxoethyl]-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]pyrrolidine-1-carboxylate (PubChem CID 110040091) has the molecular formula C22H35N5O4 and a molecular weight of 433.55 g/mol. Its IUPAC name is tert-butyl 3-[[N-[2-(dimethylamino)-2-oxoethyl]-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[N-[2-(dimethylamino)-2-oxoethyl]-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]pyrrolidine-1-carboxylate
PubChem CID110040091
Molecular FormulaC22H35N5O4
Molecular Weight433.55 g/mol
Exact Mass433.27
IUPAC Nametert-butyl 3-[[N-[2-(dimethylamino)-2-oxoethyl]-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]pyrrolidine-1-carboxylate
SMILESCOc1ccc(C/N=C(\NCC(=O)N(C)C)NC2CCN(C(=O)OC(C)(C)C)C2)cc1
InChIInChI=1S/C22H35N5O4/c1-22(2,3)31-21(29)27-12-11-17(15-27)25-20(24-14-19(28)26(4)5)23-13-16-7-9-18(30-6)10-8-16/h7-10,17H,11-15H2,1-6H3,(H2,23,24,25)
InChIKeyLVHRYQFCCXJXOS-UHFFFAOYSA-N
XLogP1.83
TPSA95.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.55
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[[N-[1-(cyclohexanecarbonyl)pyrrolidin-3-yl]-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 110047310
2-[[N'-[(4-methoxyphenyl)methyl]-N-[1-(2-methylpropanoyl)piperidin-4-yl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110039212
2-[[N-(1-cyclopropylpiperidin-4-yl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 110038915
2-[[N'-[(4-methoxyphenyl)methyl]-N-[1-(3-methoxypropanoyl)piperidin-4-yl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 110048288
2-[[N'-[(4-methoxyphenyl)methyl]-N-[1-(3-methoxypropanoyl)piperidin-4-yl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110048287
2-[[N'-[(4-methoxyphenyl)methyl]-N-(1-phenylpyrrolidin-3-yl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110040252
2-[[N'-[(4-methoxyphenyl)methyl]-N-[1-[2-(methylamino)-2-oxoethyl]piperidin-4-yl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110039672
2-[[N'-[(4-methoxyphenyl)methyl]-N-(1-propylpiperidin-4-yl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111763741
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'-[(4-methoxyphenyl)methyl]-N-(4-phenylcyclohexyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110039504
2-[[N'-[(4-methoxyphenyl)methyl]-N-(2-methylcyclohexyl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111768893

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[N-[2-(dimethylamino)-2-oxoethyl]-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[N-[2-(dimethylamino)-2-oxoethyl]-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]pyrrolidine-1-carboxylate (CID 110040091) is tert-butyl 3-[[N-[2-(dimethylamino)-2-oxoethyl]-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[N-[2-(dimethylamino)-2-oxoethyl]-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[N-[2-(dimethylamino)-2-oxoethyl]-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]pyrrolidine-1-carboxylate is COc1ccc(C/N=C(\NCC(=O)N(C)C)NC2CCN(C(=O)OC(C)(C)C)C2)cc1.
What is the InChIKey of tert-butyl 3-[[N-[2-(dimethylamino)-2-oxoethyl]-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]pyrrolidine-1-carboxylate?
The InChIKey is LVHRYQFCCXJXOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N5O4/c1-22(2,3)31-21(29)27-12-11-17(15-27)25-20(24-14-19(28)26(4)5)23-13-16-7-9-18(30-6)10-8-16/h7-10,17H,11-15H2,1-6H3,(H2,23,24,25).
What are the key properties of tert-butyl 3-[[N-[2-(dimethylamino)-2-oxoethyl]-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]pyrrolidine-1-carboxylate?
tert-butyl 3-[[N-[2-(dimethylamino)-2-oxoethyl]-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]pyrrolidine-1-carboxylate has a molecular weight of 433.55 g/mol, XLogP of 1.83, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[N-[2-(dimethylamino)-2-oxoethyl]-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 110040091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).