2-[[N-(3-ethoxypropyl)-N'-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide

C22H37N5O2 — CID 111366111

IUPAC2-[[N-(3-ethoxypropyl)-N'-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
SMILESCCOCCCN/C(=N\Cc1ccc(CN2CCCC2)cc1)NCC(=O)N(C)C
InChIInChI=1S/C22H37N5O2/c1-4-29-15-7-12-23-22(25-17-21(28)26(2)3)24-16-19-8-10-20(11-9-19)18-27-13-5-6-14-27/h8-11H,4-7,12-18H2,1-3H3,(H2,23,24,25)
InChIKeyZWDZAZQZZZPXGU-UHFFFAOYSA-N
MW403.57 g/mol
LogP1.83
Rot. Bonds11

About 2-[[N-(3-ethoxypropyl)-N'-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide

2-[[N-(3-ethoxypropyl)-N'-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide (PubChem CID 111366111) has the molecular formula C22H37N5O2 and a molecular weight of 403.57 g/mol. Its IUPAC name is 2-[[N-(3-ethoxypropyl)-N'-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[N-(3-ethoxypropyl)-N'-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
PubChem CID111366111
Molecular FormulaC22H37N5O2
Molecular Weight403.57 g/mol
Exact Mass403.29
IUPAC Name2-[[N-(3-ethoxypropyl)-N'-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
SMILESCCOCCCN/C(=N\Cc1ccc(CN2CCCC2)cc1)NCC(=O)N(C)C
InChIInChI=1S/C22H37N5O2/c1-4-29-15-7-12-23-22(25-17-21(28)26(2)3)24-16-19-8-10-20(11-9-19)18-27-13-5-6-14-27/h8-11H,4-7,12-18H2,1-3H3,(H2,23,24,25)
InChIKeyZWDZAZQZZZPXGU-UHFFFAOYSA-N
XLogP1.83
TPSA69.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.57
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

2-[[N-ethyl-N'-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111364595
2-[[N-(3-ethoxypropyl)-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111232273
N,N-dimethyl-2-[[N-(3-morpholin-4-ylpropyl)-N'-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111363882
N,N-dimethyl-2-[[N-(2-phenylethyl)-N'-[[4-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]acetamide
CID 111751711
N,N-dimethyl-2-[[N-(2-methylprop-2-enyl)-N'-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111364944
1-(2-ethoxyethyl)-3-ethyl-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111411151
1-(3-ethoxypropyl)-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111036373
2-[[N'-[(3,4-dimethoxyphenyl)methyl]-N-(3-ethoxypropyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111201751
2-[[N-(3-ethoxypropyl)-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111365487
N,N-dimethyl-2-[[N-(oxan-2-ylmethyl)-N'-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]acetamide
CID 111907935
2-[[N-(2-ethoxyethyl)-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111842560
2-[[N-ethyl-N'-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111365784

Frequently Asked Questions

What is the IUPAC name of 2-[[N-(3-ethoxypropyl)-N'-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide?
The IUPAC name of 2-[[N-(3-ethoxypropyl)-N'-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide (CID 111366111) is 2-[[N-(3-ethoxypropyl)-N'-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[N-(3-ethoxypropyl)-N'-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[N-(3-ethoxypropyl)-N'-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide is CCOCCCN/C(=N\Cc1ccc(CN2CCCC2)cc1)NCC(=O)N(C)C.
What is the InChIKey of 2-[[N-(3-ethoxypropyl)-N'-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide?
The InChIKey is ZWDZAZQZZZPXGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N5O2/c1-4-29-15-7-12-23-22(25-17-21(28)26(2)3)24-16-19-8-10-20(11-9-19)18-27-13-5-6-14-27/h8-11H,4-7,12-18H2,1-3H3,(H2,23,24,25).
What are the key properties of 2-[[N-(3-ethoxypropyl)-N'-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide?
2-[[N-(3-ethoxypropyl)-N'-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide has a molecular weight of 403.57 g/mol, XLogP of 1.83, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N-(3-ethoxypropyl)-N'-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 111366111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).