N-[3-[2-[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]ethoxy]phenyl]acetamide

C19H31N5O2 — CID 111261081

IUPACN-[3-[2-[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]ethoxy]phenyl]acetamide
SMILESCCN1CCCC1CN/C(=N\C)NCCOc1cccc(NC(C)=O)c1
InChIInChI=1S/C19H31N5O2/c1-4-24-11-6-8-17(24)14-22-19(20-3)21-10-12-26-18-9-5-7-16(13-18)23-15(2)25/h5,7,9,13,17H,4,6,8,10-12,14H2,1-3H3,(H,23,25)(H2,20,21,22)
InChIKeyKNZZWUTXMQUVCX-UHFFFAOYSA-N
MW361.49 g/mol
LogP1.67
Rot. Bonds8

About N-[3-[2-[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]ethoxy]phenyl]acetamide

N-[3-[2-[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]ethoxy]phenyl]acetamide (PubChem CID 111261081) has the molecular formula C19H31N5O2 and a molecular weight of 361.49 g/mol. Its IUPAC name is N-[3-[2-[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]ethoxy]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[2-[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]ethoxy]phenyl]acetamide
PubChem CID111261081
Molecular FormulaC19H31N5O2
Molecular Weight361.49 g/mol
Exact Mass361.25
IUPAC NameN-[3-[2-[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]ethoxy]phenyl]acetamide
SMILESCCN1CCCC1CN/C(=N\C)NCCOc1cccc(NC(C)=O)c1
InChIInChI=1S/C19H31N5O2/c1-4-24-11-6-8-17(24)14-22-19(20-3)21-10-12-26-18-9-5-7-16(13-18)23-15(2)25/h5,7,9,13,17H,4,6,8,10-12,14H2,1-3H3,(H,23,25)(H2,20,21,22)
InChIKeyKNZZWUTXMQUVCX-UHFFFAOYSA-N
XLogP1.67
TPSA77.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 51.67
H-Bond Donors ≤ 53
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

N-[3-[2-[[N-[2-(2-ethylpiperidin-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethoxy]phenyl]acetamide
CID 111568343
N-[3-[2-[[N-(2-cycloheptyloxyethyl)-N'-methylcarbamimidoyl]amino]ethoxy]phenyl]acetamide
CID 111575917
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[(3-propoxyphenyl)methyl]guanidine
CID 111262013
N-[3-[2-[(N-cyclopropyl-N'-methylcarbamimidoyl)amino]ethoxy]phenyl]acetamide
CID 110936954
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[(3-propoxyphenyl)methyl]guanidine;hydroiodide
CID 111262012
N-[3-[2-[(N-tert-butyl-N'-methylcarbamimidoyl)amino]ethoxy]phenyl]acetamide
CID 110966880
N-[3-[2-[[N'-methyl-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide
CID 111411776
tert-butyl N-[2-[[N-[2-(3-acetamidophenoxy)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate
CID 111884423
N-[3-[2-[[N-[(1-ethylcyclobutyl)methyl]-N'-methylcarbamimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide
CID 109469082
N-[3-[2-[[N-(2-methoxy-2-methylpropyl)-N'-methylcarbamimidoyl]amino]ethoxy]phenyl]acetamide
CID 111608171
N-[3-[[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclopentanecarboxamide
CID 111261555
N-[3-[2-[[N'-methyl-N-(2-methylpropyl)carbamimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide
CID 111180092

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]ethoxy]phenyl]acetamide?
The IUPAC name of N-[3-[2-[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]ethoxy]phenyl]acetamide (CID 111261081) is N-[3-[2-[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]ethoxy]phenyl]acetamide.
What is the SMILES notation for N-[3-[2-[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]ethoxy]phenyl]acetamide?
The canonical SMILES for N-[3-[2-[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]ethoxy]phenyl]acetamide is CCN1CCCC1CN/C(=N\C)NCCOc1cccc(NC(C)=O)c1.
What is the InChIKey of N-[3-[2-[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]ethoxy]phenyl]acetamide?
The InChIKey is KNZZWUTXMQUVCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N5O2/c1-4-24-11-6-8-17(24)14-22-19(20-3)21-10-12-26-18-9-5-7-16(13-18)23-15(2)25/h5,7,9,13,17H,4,6,8,10-12,14H2,1-3H3,(H,23,25)(H2,20,21,22).
What are the key properties of N-[3-[2-[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]ethoxy]phenyl]acetamide?
N-[3-[2-[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]ethoxy]phenyl]acetamide has a molecular weight of 361.49 g/mol, XLogP of 1.67, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]ethoxy]phenyl]acetamide is sourced from PubChem (CID 111261081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).