N-[3-[2-[[N-methyl-C-(3-morpholin-4-ylpyrrolidin-1-yl)carbonimidoyl]amino]ethoxy]phenyl]acetamide

C20H31N5O3 — CID 111727035

IUPACN-[3-[2-[[N-methyl-C-(3-morpholin-4-ylpyrrolidin-1-yl)carbonimidoyl]amino]ethoxy]phenyl]acetamide
SMILESC/N=C(\NCCOc1cccc(NC(C)=O)c1)N1CCC(N2CCOCC2)C1
InChIInChI=1S/C20H31N5O3/c1-16(26)23-17-4-3-5-19(14-17)28-11-7-22-20(21-2)25-8-6-18(15-25)24-9-12-27-13-10-24/h3-5,14,18H,6-13,15H2,1-2H3,(H,21,22)(H,23,26)
InChIKeyWFKSBFHSCMIKCN-UHFFFAOYSA-N
MW389.50 g/mol
LogP1.01
Rot. Bonds6

About N-[3-[2-[[N-methyl-C-(3-morpholin-4-ylpyrrolidin-1-yl)carbonimidoyl]amino]ethoxy]phenyl]acetamide

N-[3-[2-[[N-methyl-C-(3-morpholin-4-ylpyrrolidin-1-yl)carbonimidoyl]amino]ethoxy]phenyl]acetamide (PubChem CID 111727035) has the molecular formula C20H31N5O3 and a molecular weight of 389.50 g/mol. Its IUPAC name is N-[3-[2-[[N-methyl-C-(3-morpholin-4-ylpyrrolidin-1-yl)carbonimidoyl]amino]ethoxy]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[2-[[N-methyl-C-(3-morpholin-4-ylpyrrolidin-1-yl)carbonimidoyl]amino]ethoxy]phenyl]acetamide
PubChem CID111727035
Molecular FormulaC20H31N5O3
Molecular Weight389.50 g/mol
Exact Mass389.24
IUPAC NameN-[3-[2-[[N-methyl-C-(3-morpholin-4-ylpyrrolidin-1-yl)carbonimidoyl]amino]ethoxy]phenyl]acetamide
SMILESC/N=C(\NCCOc1cccc(NC(C)=O)c1)N1CCC(N2CCOCC2)C1
InChIInChI=1S/C20H31N5O3/c1-16(26)23-17-4-3-5-19(14-17)28-11-7-22-20(21-2)25-8-6-18(15-25)24-9-12-27-13-10-24/h3-5,14,18H,6-13,15H2,1-2H3,(H,21,22)(H,23,26)
InChIKeyWFKSBFHSCMIKCN-UHFFFAOYSA-N
XLogP1.01
TPSA78.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'-methyl-3-morpholin-4-yl-N-(2-phenoxyethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111727060
N'-methyl-3-morpholin-4-yl-N-(3-phenoxypropyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111726296
N'-methyl-3-morpholin-4-yl-N-[2-(2-phenylphenoxy)ethyl]pyrrolidine-1-carboximidamide
CID 111727905
N-[3-[2-[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide
CID 111300978
N-[3-[2-[[N-methyl-C-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]carbonimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide
CID 111526970
N-[3-[2-[[C-[4-(4-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide
CID 111242408
2-[[N-methyl-C-(3-morpholin-4-ylpyrrolidin-1-yl)carbonimidoyl]amino]-N-phenylacetamide;hydroiodide
CID 111727410
(3S)-N-[3-(2-methoxyethoxy)phenyl]-3-pyrrolidin-1-ylpyrrolidine-1-carboxamide
CID 95168046
N-[3-[2-[[C-(4-benzylpiperazin-1-yl)-N-methylcarbonimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide
CID 110960386
N-[3-[2-[[C-[4-(3-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide
CID 111290334
N-[3-[2-[[C-[4-(2-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide
CID 111148906
N'-[2-(3-bromophenoxy)ethyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111725884

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[[N-methyl-C-(3-morpholin-4-ylpyrrolidin-1-yl)carbonimidoyl]amino]ethoxy]phenyl]acetamide?
The IUPAC name of N-[3-[2-[[N-methyl-C-(3-morpholin-4-ylpyrrolidin-1-yl)carbonimidoyl]amino]ethoxy]phenyl]acetamide (CID 111727035) is N-[3-[2-[[N-methyl-C-(3-morpholin-4-ylpyrrolidin-1-yl)carbonimidoyl]amino]ethoxy]phenyl]acetamide.
What is the SMILES notation for N-[3-[2-[[N-methyl-C-(3-morpholin-4-ylpyrrolidin-1-yl)carbonimidoyl]amino]ethoxy]phenyl]acetamide?
The canonical SMILES for N-[3-[2-[[N-methyl-C-(3-morpholin-4-ylpyrrolidin-1-yl)carbonimidoyl]amino]ethoxy]phenyl]acetamide is C/N=C(\NCCOc1cccc(NC(C)=O)c1)N1CCC(N2CCOCC2)C1.
What is the InChIKey of N-[3-[2-[[N-methyl-C-(3-morpholin-4-ylpyrrolidin-1-yl)carbonimidoyl]amino]ethoxy]phenyl]acetamide?
The InChIKey is WFKSBFHSCMIKCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N5O3/c1-16(26)23-17-4-3-5-19(14-17)28-11-7-22-20(21-2)25-8-6-18(15-25)24-9-12-27-13-10-24/h3-5,14,18H,6-13,15H2,1-2H3,(H,21,22)(H,23,26).
What are the key properties of N-[3-[2-[[N-methyl-C-(3-morpholin-4-ylpyrrolidin-1-yl)carbonimidoyl]amino]ethoxy]phenyl]acetamide?
N-[3-[2-[[N-methyl-C-(3-morpholin-4-ylpyrrolidin-1-yl)carbonimidoyl]amino]ethoxy]phenyl]acetamide has a molecular weight of 389.50 g/mol, XLogP of 1.01, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[[N-methyl-C-(3-morpholin-4-ylpyrrolidin-1-yl)carbonimidoyl]amino]ethoxy]phenyl]acetamide is sourced from PubChem (CID 111727035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).