N-[3-[2-[[N'-methyl-N-[3-(1-phenylethoxy)propyl]carbamimidoyl]amino]ethoxy]phenyl]acetamide

C23H32N4O3 — CID 111403659

IUPACN-[3-[2-[[N'-methyl-N-[3-(1-phenylethoxy)propyl]carbamimidoyl]amino]ethoxy]phenyl]acetamide
SMILESC/N=C(\NCCCOC(C)c1ccccc1)NCCOc1cccc(NC(C)=O)c1
InChIInChI=1S/C23H32N4O3/c1-18(20-9-5-4-6-10-20)29-15-8-13-25-23(24-3)26-14-16-30-22-12-7-11-21(17-22)27-19(2)28/h4-7,9-12,17-18H,8,13-16H2,1-3H3,(H,27,28)(H2,24,25,26)
InChIKeySWBOJONHTQEJFT-UHFFFAOYSA-N
MW412.53 g/mol
LogP3.36
Rot. Bonds11

About N-[3-[2-[[N'-methyl-N-[3-(1-phenylethoxy)propyl]carbamimidoyl]amino]ethoxy]phenyl]acetamide

N-[3-[2-[[N'-methyl-N-[3-(1-phenylethoxy)propyl]carbamimidoyl]amino]ethoxy]phenyl]acetamide (PubChem CID 111403659) has the molecular formula C23H32N4O3 and a molecular weight of 412.53 g/mol. Its IUPAC name is N-[3-[2-[[N'-methyl-N-[3-(1-phenylethoxy)propyl]carbamimidoyl]amino]ethoxy]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[2-[[N'-methyl-N-[3-(1-phenylethoxy)propyl]carbamimidoyl]amino]ethoxy]phenyl]acetamide
PubChem CID111403659
Molecular FormulaC23H32N4O3
Molecular Weight412.53 g/mol
Exact Mass412.25
IUPAC NameN-[3-[2-[[N'-methyl-N-[3-(1-phenylethoxy)propyl]carbamimidoyl]amino]ethoxy]phenyl]acetamide
SMILESC/N=C(\NCCCOC(C)c1ccccc1)NCCOc1cccc(NC(C)=O)c1
InChIInChI=1S/C23H32N4O3/c1-18(20-9-5-4-6-10-20)29-15-8-13-25-23(24-3)26-14-16-30-22-12-7-11-21(17-22)27-19(2)28/h4-7,9-12,17-18H,8,13-16H2,1-3H3,(H,27,28)(H2,24,25,26)
InChIKeySWBOJONHTQEJFT-UHFFFAOYSA-N
XLogP3.36
TPSA83.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.53
LogP ≤ 53.36
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-[[[N'-methyl-N-[3-(1-phenylethoxy)propyl]carbamimidoyl]amino]methyl]phenyl]acetamide
CID 111402913
N-[3-[2-[[N'-methyl-N-(2-methylpropyl)carbamimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide
CID 111180092
N-[3-[2-[(N-tert-butyl-N'-methylcarbamimidoyl)amino]ethoxy]phenyl]acetamide
CID 110966880
2-methyl-N-[2-[[N'-methyl-N-[3-(1-phenylethoxy)propyl]carbamimidoyl]amino]ethyl]propanamide;hydroiodide
CID 111403548
tert-butyl N-[2-[[N-[2-(3-acetamidophenoxy)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate
CID 111884423
1-(3-methoxypropyl)-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine
CID 110976301
N-[3-[2-[[N-[2-(2-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethoxy]phenyl]acetamide
CID 111362697
N-[3-[2-[[N-[(2-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethoxy]phenyl]acetamide
CID 111175101
N-[3-[2-[[N-[2-(3-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]ethoxy]phenyl]acetamide
CID 111681760
N-[3-[2-[[N-(2-methoxy-2-methylpropyl)-N'-methylcarbamimidoyl]amino]ethoxy]phenyl]acetamide
CID 111608171
1-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
CID 111403692
N-[3-[2-[(N-cyclopropyl-N'-methylcarbamimidoyl)amino]ethoxy]phenyl]acetamide
CID 110936954

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[[N'-methyl-N-[3-(1-phenylethoxy)propyl]carbamimidoyl]amino]ethoxy]phenyl]acetamide?
The IUPAC name of N-[3-[2-[[N'-methyl-N-[3-(1-phenylethoxy)propyl]carbamimidoyl]amino]ethoxy]phenyl]acetamide (CID 111403659) is N-[3-[2-[[N'-methyl-N-[3-(1-phenylethoxy)propyl]carbamimidoyl]amino]ethoxy]phenyl]acetamide.
What is the SMILES notation for N-[3-[2-[[N'-methyl-N-[3-(1-phenylethoxy)propyl]carbamimidoyl]amino]ethoxy]phenyl]acetamide?
The canonical SMILES for N-[3-[2-[[N'-methyl-N-[3-(1-phenylethoxy)propyl]carbamimidoyl]amino]ethoxy]phenyl]acetamide is C/N=C(\NCCCOC(C)c1ccccc1)NCCOc1cccc(NC(C)=O)c1.
What is the InChIKey of N-[3-[2-[[N'-methyl-N-[3-(1-phenylethoxy)propyl]carbamimidoyl]amino]ethoxy]phenyl]acetamide?
The InChIKey is SWBOJONHTQEJFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O3/c1-18(20-9-5-4-6-10-20)29-15-8-13-25-23(24-3)26-14-16-30-22-12-7-11-21(17-22)27-19(2)28/h4-7,9-12,17-18H,8,13-16H2,1-3H3,(H,27,28)(H2,24,25,26).
What are the key properties of N-[3-[2-[[N'-methyl-N-[3-(1-phenylethoxy)propyl]carbamimidoyl]amino]ethoxy]phenyl]acetamide?
N-[3-[2-[[N'-methyl-N-[3-(1-phenylethoxy)propyl]carbamimidoyl]amino]ethoxy]phenyl]acetamide has a molecular weight of 412.53 g/mol, XLogP of 3.36, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[[N'-methyl-N-[3-(1-phenylethoxy)propyl]carbamimidoyl]amino]ethoxy]phenyl]acetamide is sourced from PubChem (CID 111403659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).