N-cyclopropyl-2-[4-[2-[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]phenoxy]acetamide

C22H35N5O2 — CID 111261147

IUPACN-cyclopropyl-2-[4-[2-[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]phenoxy]acetamide
SMILESCCN1CCCC1CN/C(=N\C)NCCc1ccc(OCC(=O)NC2CC2)cc1
InChIInChI=1S/C22H35N5O2/c1-3-27-14-4-5-19(27)15-25-22(23-2)24-13-12-17-6-10-20(11-7-17)29-16-21(28)26-18-8-9-18/h6-7,10-11,18-19H,3-5,8-9,12-16H2,1-2H3,(H,26,28)(H2,23,24,25)
InChIKeyUUSSEMOLVFSHTC-UHFFFAOYSA-N
MW401.56 g/mol
LogP1.54
Rot. Bonds10

About N-cyclopropyl-2-[4-[2-[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]phenoxy]acetamide

N-cyclopropyl-2-[4-[2-[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]phenoxy]acetamide (PubChem CID 111261147) has the molecular formula C22H35N5O2 and a molecular weight of 401.56 g/mol. Its IUPAC name is N-cyclopropyl-2-[4-[2-[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]phenoxy]acetamide.

Molecular Properties

Compound NameN-cyclopropyl-2-[4-[2-[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]phenoxy]acetamide
PubChem CID111261147
Molecular FormulaC22H35N5O2
Molecular Weight401.56 g/mol
Exact Mass401.28
IUPAC NameN-cyclopropyl-2-[4-[2-[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]phenoxy]acetamide
SMILESCCN1CCCC1CN/C(=N\C)NCCc1ccc(OCC(=O)NC2CC2)cc1
InChIInChI=1S/C22H35N5O2/c1-3-27-14-4-5-19(27)15-25-22(23-2)24-13-12-17-6-10-20(11-7-17)29-16-21(28)26-18-8-9-18/h6-7,10-11,18-19H,3-5,8-9,12-16H2,1-2H3,(H,26,28)(H2,23,24,25)
InChIKeyUUSSEMOLVFSHTC-UHFFFAOYSA-N
XLogP1.54
TPSA77.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.56
LogP ≤ 51.54
H-Bond Donors ≤ 53
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

1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine
CID 111169085
2-[4-[2-[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]ethyl]phenoxy]-N-cyclopropylacetamide;hydroiodide
CID 111239290
N-cyclopropyl-2-[4-[2-[[N'-methyl-N-(2-phenoxyethyl)carbamimidoyl]amino]ethyl]phenoxy]acetamide
CID 111006653
N-cyclopropyl-2-[4-[2-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]phenoxy]acetamide
CID 109471417
N-cyclopropyl-2-[4-[2-[[N'-methyl-N-[2-(4-methylphenoxy)ethyl]carbamimidoyl]amino]ethyl]phenoxy]acetamide
CID 111276827
N-cyclopropyl-2-[4-[2-[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide
CID 109441146
N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2-(4-phenylphenoxy)acetamide
CID 9087672
N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-2-(4-phenylphenoxy)acetamide
CID 9087674
2-(4-bromophenoxy)-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]acetamide
CID 9087668
N-[(1-ethylpyrrolidin-2-yl)methyl]-2-(4-fluorophenoxy)acetamide
CID 56951797
N-cyclopropyl-2-[4-[2-[[N-[2-(3-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide
CID 111395280
N-cyclopropyl-2-[4-[2-[[N'-methyl-N-(2-phenylsulfanylethyl)carbamimidoyl]amino]ethyl]phenoxy]acetamide
CID 111372779

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-2-[4-[2-[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]phenoxy]acetamide?
The IUPAC name of N-cyclopropyl-2-[4-[2-[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]phenoxy]acetamide (CID 111261147) is N-cyclopropyl-2-[4-[2-[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]phenoxy]acetamide.
What is the SMILES notation for N-cyclopropyl-2-[4-[2-[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]phenoxy]acetamide?
The canonical SMILES for N-cyclopropyl-2-[4-[2-[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]phenoxy]acetamide is CCN1CCCC1CN/C(=N\C)NCCc1ccc(OCC(=O)NC2CC2)cc1.
What is the InChIKey of N-cyclopropyl-2-[4-[2-[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]phenoxy]acetamide?
The InChIKey is UUSSEMOLVFSHTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N5O2/c1-3-27-14-4-5-19(27)15-25-22(23-2)24-13-12-17-6-10-20(11-7-17)29-16-21(28)26-18-8-9-18/h6-7,10-11,18-19H,3-5,8-9,12-16H2,1-2H3,(H,26,28)(H2,23,24,25).
What are the key properties of N-cyclopropyl-2-[4-[2-[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]phenoxy]acetamide?
N-cyclopropyl-2-[4-[2-[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]phenoxy]acetamide has a molecular weight of 401.56 g/mol, XLogP of 1.54, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-2-[4-[2-[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]phenoxy]acetamide is sourced from PubChem (CID 111261147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).