2-[[N'-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]-N-(oxolan-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide

C22H35N5O3 — CID 110033771

IUPAC2-[[N'-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]-N-(oxolan-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide
SMILESCN(C)C(=O)CN/C(=N\Cc1ccccc1CN1CCC(O)C1)NCC1CCCO1
InChIInChI=1S/C22H35N5O3/c1-26(2)21(29)14-25-22(24-13-20-8-5-11-30-20)23-12-17-6-3-4-7-18(17)15-27-10-9-19(28)16-27/h3-4,6-7,19-20,28H,5,8-16H2,1-2H3,(H2,23,24,25)
InChIKeyIHIOGPSAJSCZIM-UHFFFAOYSA-N
MW417.55 g/mol
LogP0.56
Rot. Bonds8

About 2-[[N'-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]-N-(oxolan-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide

2-[[N'-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]-N-(oxolan-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide (PubChem CID 110033771) has the molecular formula C22H35N5O3 and a molecular weight of 417.55 g/mol. Its IUPAC name is 2-[[N'-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]-N-(oxolan-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[N'-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]-N-(oxolan-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide
PubChem CID110033771
Molecular FormulaC22H35N5O3
Molecular Weight417.55 g/mol
Exact Mass417.27
IUPAC Name2-[[N'-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]-N-(oxolan-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide
SMILESCN(C)C(=O)CN/C(=N\Cc1ccccc1CN1CCC(O)C1)NCC1CCCO1
InChIInChI=1S/C22H35N5O3/c1-26(2)21(29)14-25-22(24-13-20-8-5-11-30-20)23-12-17-6-3-4-7-18(17)15-27-10-9-19(28)16-27/h3-4,6-7,19-20,28H,5,8-16H2,1-2H3,(H2,23,24,25)
InChIKeyIHIOGPSAJSCZIM-UHFFFAOYSA-N
XLogP0.56
TPSA89.43 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.55
LogP ≤ 50.56
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

2-[[N'-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 110037137
N,N-dimethyl-2-[[N-(oxolan-2-ylmethyl)-N'-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111654709
2-[[N-butyl-N'-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 110035251
2-[[N-cyclohexyl-N'-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110036232
2-[[N'-[(2-ethoxyphenyl)methyl]-N-(oxolan-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111654528
2-[[N'-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]-N-(2-methylcyclohexyl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 110034753
2-[[N'-[(2-methoxyphenyl)methyl]-N-(oxan-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111906795
2-[[N-(cyclohexylmethyl)-N'-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111863137
1-[2-(furan-2-yl)ethyl]-2-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]-3-(oxan-2-ylmethyl)guanidine;hydroiodide
CID 110053137
2-[[N'-[(2,4-dimethylphenyl)methyl]-N-(oxolan-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111654618
N,N-dimethyl-2-[[N-(oxan-2-ylmethyl)-N'-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]acetamide
CID 111907935
2-[[N-ethyl-N'-[[2-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111364896

Frequently Asked Questions

What is the IUPAC name of 2-[[N'-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]-N-(oxolan-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide?
The IUPAC name of 2-[[N'-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]-N-(oxolan-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide (CID 110033771) is 2-[[N'-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]-N-(oxolan-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[N'-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]-N-(oxolan-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[N'-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]-N-(oxolan-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide is CN(C)C(=O)CN/C(=N\Cc1ccccc1CN1CCC(O)C1)NCC1CCCO1.
What is the InChIKey of 2-[[N'-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]-N-(oxolan-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide?
The InChIKey is IHIOGPSAJSCZIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N5O3/c1-26(2)21(29)14-25-22(24-13-20-8-5-11-30-20)23-12-17-6-3-4-7-18(17)15-27-10-9-19(28)16-27/h3-4,6-7,19-20,28H,5,8-16H2,1-2H3,(H2,23,24,25).
What are the key properties of 2-[[N'-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]-N-(oxolan-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide?
2-[[N'-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]-N-(oxolan-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide has a molecular weight of 417.55 g/mol, XLogP of 0.56, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N'-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]-N-(oxolan-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 110033771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).