N,N-dimethyl-1-[3-[[N'-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]propyl]pyrrolidine-2-carboxamide

C22H37N5O4 — CID 111377086

IUPACN,N-dimethyl-1-[3-[[N'-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]propyl]pyrrolidine-2-carboxamide
SMILESC/N=C(\NCCCN1CCCC1C(=O)N(C)C)NCc1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C22H37N5O4/c1-23-22(24-10-8-12-27-11-7-9-17(27)21(28)26(2)3)25-15-16-13-18(29-4)20(31-6)19(14-16)30-5/h13-14,17H,7-12,15H2,1-6H3,(H2,23,24,25)
InChIKeyCJJHEROZSVVZGM-UHFFFAOYSA-N
MW435.57 g/mol
LogP1.32
Rot. Bonds10

About N,N-dimethyl-1-[3-[[N'-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]propyl]pyrrolidine-2-carboxamide

N,N-dimethyl-1-[3-[[N'-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]propyl]pyrrolidine-2-carboxamide (PubChem CID 111377086) has the molecular formula C22H37N5O4 and a molecular weight of 435.57 g/mol. Its IUPAC name is N,N-dimethyl-1-[3-[[N'-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]propyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN,N-dimethyl-1-[3-[[N'-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]propyl]pyrrolidine-2-carboxamide
PubChem CID111377086
Molecular FormulaC22H37N5O4
Molecular Weight435.57 g/mol
Exact Mass435.28
IUPAC NameN,N-dimethyl-1-[3-[[N'-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]propyl]pyrrolidine-2-carboxamide
SMILESC/N=C(\NCCCN1CCCC1C(=O)N(C)C)NCc1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C22H37N5O4/c1-23-22(24-10-8-12-27-11-7-9-17(27)21(28)26(2)3)25-15-16-13-18(29-4)20(31-6)19(14-16)30-5/h13-14,17H,7-12,15H2,1-6H3,(H2,23,24,25)
InChIKeyCJJHEROZSVVZGM-UHFFFAOYSA-N
XLogP1.32
TPSA87.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.57
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

1-[3-[[N-[(2-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 111215615
1-[3-[[N-[(2,4-dimethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 111878197
1-[3-[[N-[(2-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide
CID 111215614
1-[3-[[N-(1,3-benzodioxol-5-ylmethyl)-N'-methylcarbamimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide
CID 111843624
N,N-dimethyl-1-[3-[[N'-methyl-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]propyl]pyrrolidine-2-carboxamide
CID 111257477
1-[3-[[N-(cyclopropylmethyl)-N'-methylcarbamimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide
CID 111867311
1-[3-[[N-(3-ethoxypropyl)-N'-methylcarbamimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 111222039
N,N-dimethyl-1-[3-[[N'-methyl-N-(3-phenylpropyl)carbamimidoyl]amino]propyl]pyrrolidine-2-carboxamide;hydroiodide
CID 111198565
N,N-dimethyl-1-[3-[[N'-methyl-N-(2-piperidin-1-ylethyl)carbamimidoyl]amino]propyl]pyrrolidine-2-carboxamide
CID 111416179
1-[3-[[N-[2-(3-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 111358156
1-[3-[[N'-[(3,4-dimethoxyphenyl)methyl]carbamimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide
CID 111096998
N,N-dimethyl-1-[3-[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]propyl]pyrrolidine-2-carboxamide;hydroiodide
CID 110978722

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-1-[3-[[N'-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]propyl]pyrrolidine-2-carboxamide?
The IUPAC name of N,N-dimethyl-1-[3-[[N'-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]propyl]pyrrolidine-2-carboxamide (CID 111377086) is N,N-dimethyl-1-[3-[[N'-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]propyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for N,N-dimethyl-1-[3-[[N'-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]propyl]pyrrolidine-2-carboxamide?
The canonical SMILES for N,N-dimethyl-1-[3-[[N'-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]propyl]pyrrolidine-2-carboxamide is C/N=C(\NCCCN1CCCC1C(=O)N(C)C)NCc1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of N,N-dimethyl-1-[3-[[N'-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]propyl]pyrrolidine-2-carboxamide?
The InChIKey is CJJHEROZSVVZGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N5O4/c1-23-22(24-10-8-12-27-11-7-9-17(27)21(28)26(2)3)25-15-16-13-18(29-4)20(31-6)19(14-16)30-5/h13-14,17H,7-12,15H2,1-6H3,(H2,23,24,25).
What are the key properties of N,N-dimethyl-1-[3-[[N'-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]propyl]pyrrolidine-2-carboxamide?
N,N-dimethyl-1-[3-[[N'-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]propyl]pyrrolidine-2-carboxamide has a molecular weight of 435.57 g/mol, XLogP of 1.32, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-1-[3-[[N'-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]propyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 111377086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).