2-(dimethylamino)-N-[3-[[[N'-methyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]methyl]phenyl]acetamide

C23H34N6OS — CID 111011581

IUPAC2-(dimethylamino)-N-[3-[[[N'-methyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]methyl]phenyl]acetamide
SMILESC/N=C(/NCc1cccc(NC(=O)CN(C)C)c1)NCC(c1cccs1)N1CCCC1
InChIInChI=1S/C23H34N6OS/c1-24-23(26-16-20(21-10-7-13-31-21)29-11-4-5-12-29)25-15-18-8-6-9-19(14-18)27-22(30)17-28(2)3/h6-10,13-14,20H,4-5,11-12,15-17H2,1-3H3,(H,27,30)(H2,24,25,26)
InChIKeyNLQZCCCLQCDIOD-UHFFFAOYSA-N
MW442.63 g/mol
LogP2.75
Rot. Bonds9

About 2-(dimethylamino)-N-[3-[[[N'-methyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]methyl]phenyl]acetamide

2-(dimethylamino)-N-[3-[[[N'-methyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]methyl]phenyl]acetamide (PubChem CID 111011581) has the molecular formula C23H34N6OS and a molecular weight of 442.63 g/mol. Its IUPAC name is 2-(dimethylamino)-N-[3-[[[N'-methyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]methyl]phenyl]acetamide.

Molecular Properties

Compound Name2-(dimethylamino)-N-[3-[[[N'-methyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]methyl]phenyl]acetamide
PubChem CID111011581
Molecular FormulaC23H34N6OS
Molecular Weight442.63 g/mol
Exact Mass442.25
IUPAC Name2-(dimethylamino)-N-[3-[[[N'-methyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]methyl]phenyl]acetamide
SMILESC/N=C(/NCc1cccc(NC(=O)CN(C)C)c1)NCC(c1cccs1)N1CCCC1
InChIInChI=1S/C23H34N6OS/c1-24-23(26-16-20(21-10-7-13-31-21)29-11-4-5-12-29)25-15-18-8-6-9-19(14-18)27-22(30)17-28(2)3/h6-10,13-14,20H,4-5,11-12,15-17H2,1-3H3,(H,27,30)(H2,24,25,26)
InChIKeyNLQZCCCLQCDIOD-UHFFFAOYSA-N
XLogP2.75
TPSA72.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.63
LogP ≤ 52.75
H-Bond Donors ≤ 53
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

1-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
CID 111771608
3-[[[N'-methyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]methyl]-N-propylbenzamide
CID 111011665
N-(3-ethynylphenyl)-2-[[N'-methyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]acetamide
CID 111011947
1-[[3-(2-methoxyethoxy)phenyl]methyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
CID 111011857
2-(dimethylamino)-N-[3-[[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]methyl]phenyl]acetamide;hydroiodide
CID 111126312
2-(dimethylamino)-N-[3-[[[N-(3-hydroxy-2-phenylpropyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]acetamide
CID 109409303
2-methyl-1-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111011486
N-[3-[[[N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide
CID 111008655
1-[[4-(methoxymethyl)phenyl]methyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111011516
N-[3-[[[N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide
CID 111346692
N-[3-[[[N-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide
CID 111304029
1-[[6-(dimethylamino)-2-pyridinyl]methyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 109401032

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-N-[3-[[[N'-methyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]methyl]phenyl]acetamide?
The IUPAC name of 2-(dimethylamino)-N-[3-[[[N'-methyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]methyl]phenyl]acetamide (CID 111011581) is 2-(dimethylamino)-N-[3-[[[N'-methyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]methyl]phenyl]acetamide.
What is the SMILES notation for 2-(dimethylamino)-N-[3-[[[N'-methyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]methyl]phenyl]acetamide?
The canonical SMILES for 2-(dimethylamino)-N-[3-[[[N'-methyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]methyl]phenyl]acetamide is C/N=C(/NCc1cccc(NC(=O)CN(C)C)c1)NCC(c1cccs1)N1CCCC1.
What is the InChIKey of 2-(dimethylamino)-N-[3-[[[N'-methyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]methyl]phenyl]acetamide?
The InChIKey is NLQZCCCLQCDIOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N6OS/c1-24-23(26-16-20(21-10-7-13-31-21)29-11-4-5-12-29)25-15-18-8-6-9-19(14-18)27-22(30)17-28(2)3/h6-10,13-14,20H,4-5,11-12,15-17H2,1-3H3,(H,27,30)(H2,24,25,26).
What are the key properties of 2-(dimethylamino)-N-[3-[[[N'-methyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]methyl]phenyl]acetamide?
2-(dimethylamino)-N-[3-[[[N'-methyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]methyl]phenyl]acetamide has a molecular weight of 442.63 g/mol, XLogP of 2.75, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)-N-[3-[[[N'-methyl-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]methyl]phenyl]acetamide is sourced from PubChem (CID 111011581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).