2-[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-[(2-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide

C20H33N5O2 — CID 111841486

IUPAC2-[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-[(2-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
SMILESCCN1CCCC1CN/C(=N/Cc1ccccc1OC)NCC(=O)N(C)C
InChIInChI=1S/C20H33N5O2/c1-5-25-12-8-10-17(25)14-22-20(23-15-19(26)24(2)3)21-13-16-9-6-7-11-18(16)27-4/h6-7,9,11,17H,5,8,10,12-15H2,1-4H3,(H2,21,22,23)
InChIKeyKNRJNIYVBOTGFX-UHFFFAOYSA-N
MW375.52 g/mol
LogP1.30
Rot. Bonds8

About 2-[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-[(2-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide

2-[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-[(2-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide (PubChem CID 111841486) has the molecular formula C20H33N5O2 and a molecular weight of 375.52 g/mol. Its IUPAC name is 2-[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-[(2-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-[(2-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
PubChem CID111841486
Molecular FormulaC20H33N5O2
Molecular Weight375.52 g/mol
Exact Mass375.26
IUPAC Name2-[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-[(2-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
SMILESCCN1CCCC1CN/C(=N/Cc1ccccc1OC)NCC(=O)N(C)C
InChIInChI=1S/C20H33N5O2/c1-5-25-12-8-10-17(25)14-22-20(23-15-19(26)24(2)3)21-13-16-9-6-7-11-18(16)27-4/h6-7,9,11,17H,5,8,10,12-15H2,1-4H3,(H2,21,22,23)
InChIKeyKNRJNIYVBOTGFX-UHFFFAOYSA-N
XLogP1.30
TPSA69.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.52
LogP ≤ 51.30
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'}

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Related Compounds

2-[[N'-[[2-(difluoromethoxy)phenyl]methyl]-N-[(1-ethylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111842624
2-[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111842636
2-[[N'-[(2-methoxyphenyl)methyl]-N-(oxan-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111906795
2-[(1-ethylpyrrolidin-2-yl)methylamino]-N-[(2-methoxyphenyl)methyl]acetamide
CID 4260642
2-[[N'-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-N-[(1-ethylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111842652
2-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
CID 111261110
2-[[N'-[(1-cyclopentylpyrazol-3-yl)methyl]-N-[(1-ethylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110035050
2-[[[2-(2-chlorophenyl)ethylamino]-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide
CID 111842536
2-[[N'-[(2-ethoxyphenyl)methyl]-N-(oxolan-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111654528
1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[(2-methoxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111260366
2-[[N'-[(2-methoxyphenyl)methyl]-N-(1,2,3,4-tetrahydronaphthalen-2-yl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111906782
1-ethyl-2-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
CID 111261238

Frequently Asked Questions

What is the IUPAC name of 2-[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-[(2-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide?
The IUPAC name of 2-[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-[(2-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide (CID 111841486) is 2-[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-[(2-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-[(2-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-[(2-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide is CCN1CCCC1CN/C(=N/Cc1ccccc1OC)NCC(=O)N(C)C.
What is the InChIKey of 2-[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-[(2-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide?
The InChIKey is KNRJNIYVBOTGFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N5O2/c1-5-25-12-8-10-17(25)14-22-20(23-15-19(26)24(2)3)21-13-16-9-6-7-11-18(16)27-4/h6-7,9,11,17H,5,8,10,12-15H2,1-4H3,(H2,21,22,23).
What are the key properties of 2-[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-[(2-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide?
2-[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-[(2-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide has a molecular weight of 375.52 g/mol, XLogP of 1.30, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-[(2-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 111841486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).