N-cyclopropyl-2-[4-[2-[[N'-methyl-N-(2-phenylsulfanylethyl)carbamimidoyl]amino]ethyl]phenoxy]acetamide

C23H30N4O2S — CID 111372779

IUPACN-cyclopropyl-2-[4-[2-[[N'-methyl-N-(2-phenylsulfanylethyl)carbamimidoyl]amino]ethyl]phenoxy]acetamide
SMILESC/N=C(\NCCSc1ccccc1)NCCc1ccc(OCC(=O)NC2CC2)cc1
InChIInChI=1S/C23H30N4O2S/c1-24-23(26-15-16-30-21-5-3-2-4-6-21)25-14-13-18-7-11-20(12-8-18)29-17-22(28)27-19-9-10-19/h2-8,11-12,19H,9-10,13-17H2,1H3,(H,27,28)(H2,24,25,26)
InChIKeyFLLBSFKVJPXMEN-UHFFFAOYSA-N
MW426.59 g/mol
LogP2.84
Rot. Bonds11

About N-cyclopropyl-2-[4-[2-[[N'-methyl-N-(2-phenylsulfanylethyl)carbamimidoyl]amino]ethyl]phenoxy]acetamide

N-cyclopropyl-2-[4-[2-[[N'-methyl-N-(2-phenylsulfanylethyl)carbamimidoyl]amino]ethyl]phenoxy]acetamide (PubChem CID 111372779) has the molecular formula C23H30N4O2S and a molecular weight of 426.59 g/mol. Its IUPAC name is N-cyclopropyl-2-[4-[2-[[N'-methyl-N-(2-phenylsulfanylethyl)carbamimidoyl]amino]ethyl]phenoxy]acetamide.

Molecular Properties

Compound NameN-cyclopropyl-2-[4-[2-[[N'-methyl-N-(2-phenylsulfanylethyl)carbamimidoyl]amino]ethyl]phenoxy]acetamide
PubChem CID111372779
Molecular FormulaC23H30N4O2S
Molecular Weight426.59 g/mol
Exact Mass426.21
IUPAC NameN-cyclopropyl-2-[4-[2-[[N'-methyl-N-(2-phenylsulfanylethyl)carbamimidoyl]amino]ethyl]phenoxy]acetamide
SMILESC/N=C(\NCCSc1ccccc1)NCCc1ccc(OCC(=O)NC2CC2)cc1
InChIInChI=1S/C23H30N4O2S/c1-24-23(26-15-16-30-21-5-3-2-4-6-21)25-14-13-18-7-11-20(12-8-18)29-17-22(28)27-19-9-10-19/h2-8,11-12,19H,9-10,13-17H2,1H3,(H,27,28)(H2,24,25,26)
InChIKeyFLLBSFKVJPXMEN-UHFFFAOYSA-N
XLogP2.84
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.59
LogP ≤ 52.84
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-cyclopropyl-2-[4-[2-[[N'-methyl-N-(2-phenylsulfanylethyl)carbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide
CID 111372778
N-cyclopropyl-2-[4-[2-[[N'-methyl-N-(2-phenoxyethyl)carbamimidoyl]amino]ethyl]phenoxy]acetamide
CID 111006653
N-cyclopropyl-2-[4-[2-[[ethylamino-(2-phenylsulfanylethylamino)methylidene]amino]ethyl]phenoxy]acetamide
CID 111373533
N-cyclopropyl-2-[4-[2-[[N'-methyl-N-[2-(4-methylphenoxy)ethyl]carbamimidoyl]amino]ethyl]phenoxy]acetamide
CID 111276827
2-[4-[2-[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]ethyl]phenoxy]-N-cyclopropylacetamide;hydroiodide
CID 111239290
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-(pyridin-2-ylmethyl)carbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide
CID 110971170
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-(2-methylphenoxy)propyl]carbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide
CID 111687023
N-cyclopropyl-2-[4-[2-[[N-ethyl-N'-(3-phenoxypropyl)carbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide
CID 111418572
N-cyclopropyl-2-[4-[2-[[N'-methyl-N-[3-(oxan-4-ylmethoxy)propyl]carbamimidoyl]amino]ethyl]phenoxy]acetamide
CID 111644744
N-cyclopropyl-2-[4-[2-[[N-[2-(4-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]phenoxy]acetamide
CID 111678654

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-2-[4-[2-[[N'-methyl-N-(2-phenylsulfanylethyl)carbamimidoyl]amino]ethyl]phenoxy]acetamide?
The IUPAC name of N-cyclopropyl-2-[4-[2-[[N'-methyl-N-(2-phenylsulfanylethyl)carbamimidoyl]amino]ethyl]phenoxy]acetamide (CID 111372779) is N-cyclopropyl-2-[4-[2-[[N'-methyl-N-(2-phenylsulfanylethyl)carbamimidoyl]amino]ethyl]phenoxy]acetamide.
What is the SMILES notation for N-cyclopropyl-2-[4-[2-[[N'-methyl-N-(2-phenylsulfanylethyl)carbamimidoyl]amino]ethyl]phenoxy]acetamide?
The canonical SMILES for N-cyclopropyl-2-[4-[2-[[N'-methyl-N-(2-phenylsulfanylethyl)carbamimidoyl]amino]ethyl]phenoxy]acetamide is C/N=C(\NCCSc1ccccc1)NCCc1ccc(OCC(=O)NC2CC2)cc1.
What is the InChIKey of N-cyclopropyl-2-[4-[2-[[N'-methyl-N-(2-phenylsulfanylethyl)carbamimidoyl]amino]ethyl]phenoxy]acetamide?
The InChIKey is FLLBSFKVJPXMEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O2S/c1-24-23(26-15-16-30-21-5-3-2-4-6-21)25-14-13-18-7-11-20(12-8-18)29-17-22(28)27-19-9-10-19/h2-8,11-12,19H,9-10,13-17H2,1H3,(H,27,28)(H2,24,25,26).
What are the key properties of N-cyclopropyl-2-[4-[2-[[N'-methyl-N-(2-phenylsulfanylethyl)carbamimidoyl]amino]ethyl]phenoxy]acetamide?
N-cyclopropyl-2-[4-[2-[[N'-methyl-N-(2-phenylsulfanylethyl)carbamimidoyl]amino]ethyl]phenoxy]acetamide has a molecular weight of 426.59 g/mol, XLogP of 2.84, 11 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'-methyl-N-(2-phenylsulfanylethyl)carbamimidoyl]amino]ethyl]phenoxy]acetamide is sourced from PubChem (CID 111372779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).