tert-butyl N-[1-[N-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate

C23H39N5O4 — CID 111730107

IUPACtert-butyl N-[1-[N-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate
SMILESC/N=C(/NCC(c1ccc(OC)c(OC)c1)N(C)C)N1CCC(NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C23H39N5O4/c1-23(2,3)32-22(29)26-17-11-12-28(15-17)21(24-4)25-14-18(27(5)6)16-9-10-19(30-7)20(13-16)31-8/h9-10,13,17-18H,11-12,14-15H2,1-8H3,(H,24,25)(H,26,29)
InChIKeySOCSWGYCPCBICA-UHFFFAOYSA-N
MW449.60 g/mol
LogP2.48
Rot. Bonds7

About tert-butyl N-[1-[N-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate

tert-butyl N-[1-[N-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate (PubChem CID 111730107) has the molecular formula C23H39N5O4 and a molecular weight of 449.60 g/mol. Its IUPAC name is tert-butyl N-[1-[N-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[N-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate
PubChem CID111730107
Molecular FormulaC23H39N5O4
Molecular Weight449.60 g/mol
Exact Mass449.30
IUPAC Nametert-butyl N-[1-[N-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate
SMILESC/N=C(/NCC(c1ccc(OC)c(OC)c1)N(C)C)N1CCC(NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C23H39N5O4/c1-23(2,3)32-22(29)26-17-11-12-28(15-17)21(24-4)25-14-18(27(5)6)16-9-10-19(30-7)20(13-16)31-8/h9-10,13,17-18H,11-12,14-15H2,1-8H3,(H,24,25)(H,26,29)
InChIKeySOCSWGYCPCBICA-UHFFFAOYSA-N
XLogP2.48
TPSA87.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.60
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl N-[1-[N-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[1-[N-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111730057
tert-butyl N-[1-[N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide
CID 111730624
tert-butyl N-[1-[N-(2-methoxy-2-phenylethyl)-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111729129
ethyl 1-[N-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111157301
tert-butyl N-[1-[N-[2-(diethylamino)-2-(furan-2-yl)ethyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide
CID 111730694
tert-butyl N-[1-[N'-methyl-N-[2-[methyl(propan-2-yl)amino]ethyl]carbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111730353
tert-butyl N-[1-[N'-[3-(3,4-dimethoxyphenyl)propyl]-N-ethylcarbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide
CID 111730798
tert-butyl N-[1-[N-[2-(4-methoxyphenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111730895
tert-butyl N-[1-[N-[2-[butan-2-yl(methyl)amino]ethyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide
CID 111730102
tert-butyl N-[1-(N'-methyl-N-prop-2-ynylcarbamimidoyl)pyrrolidin-3-yl]carbamate
CID 111730097
1-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111316482
tert-butyl N-[1-[N-[2-[2-methoxyethyl(methyl)amino]ethyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111729253

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[N-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[N-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate (CID 111730107) is tert-butyl N-[1-[N-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[N-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[N-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate is C/N=C(/NCC(c1ccc(OC)c(OC)c1)N(C)C)N1CCC(NC(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl N-[1-[N-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate?
The InChIKey is SOCSWGYCPCBICA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39N5O4/c1-23(2,3)32-22(29)26-17-11-12-28(15-17)21(24-4)25-14-18(27(5)6)16-9-10-19(30-7)20(13-16)31-8/h9-10,13,17-18H,11-12,14-15H2,1-8H3,(H,24,25)(H,26,29).
What are the key properties of tert-butyl N-[1-[N-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate?
tert-butyl N-[1-[N-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate has a molecular weight of 449.60 g/mol, XLogP of 2.48, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[N-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-N'-methylcarbamimidoyl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 111730107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).