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

C22H30N4O2 — CID 111402913

IUPACN-[3-[[[N'-methyl-N-[3-(1-phenylethoxy)propyl]carbamimidoyl]amino]methyl]phenyl]acetamide
SMILESC/N=C(\NCCCOC(C)c1ccccc1)NCc1cccc(NC(C)=O)c1
InChIInChI=1S/C22H30N4O2/c1-17(20-10-5-4-6-11-20)28-14-8-13-24-22(23-3)25-16-19-9-7-12-21(15-19)26-18(2)27/h4-7,9-12,15,17H,8,13-14,16H2,1-3H3,(H,26,27)(H2,23,24,25)
InChIKeyVEHFQFQXBFVILM-UHFFFAOYSA-N
MW382.51 g/mol
LogP3.48
Rot. Bonds9

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

N-[3-[[[N'-methyl-N-[3-(1-phenylethoxy)propyl]carbamimidoyl]amino]methyl]phenyl]acetamide (PubChem CID 111402913) has the molecular formula C22H30N4O2 and a molecular weight of 382.51 g/mol. Its IUPAC name is N-[3-[[[N'-methyl-N-[3-(1-phenylethoxy)propyl]carbamimidoyl]amino]methyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[[[N'-methyl-N-[3-(1-phenylethoxy)propyl]carbamimidoyl]amino]methyl]phenyl]acetamide
PubChem CID111402913
Molecular FormulaC22H30N4O2
Molecular Weight382.51 g/mol
Exact Mass382.24
IUPAC NameN-[3-[[[N'-methyl-N-[3-(1-phenylethoxy)propyl]carbamimidoyl]amino]methyl]phenyl]acetamide
SMILESC/N=C(\NCCCOC(C)c1ccccc1)NCc1cccc(NC(C)=O)c1
InChIInChI=1S/C22H30N4O2/c1-17(20-10-5-4-6-11-20)28-14-8-13-24-22(23-3)25-16-19-9-7-12-21(15-19)26-18(2)27/h4-7,9-12,15,17H,8,13-14,16H2,1-3H3,(H,26,27)(H2,23,24,25)
InChIKeyVEHFQFQXBFVILM-UHFFFAOYSA-N
XLogP3.48
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.51
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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'-methyl-N-[3-(1-phenylethoxy)propyl]carbamimidoyl]amino]ethoxy]phenyl]acetamide
CID 111403659
N-[3-[[[N'-methyl-N-[3-(1-phenylethoxy)propyl]carbamimidoyl]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide;hydroiodide
CID 111403146
1-[[3-(methoxymethyl)phenyl]methyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine
CID 111403571
2-methyl-N-[4-[[[N'-methyl-N-[3-(1-phenylethoxy)propyl]carbamimidoyl]amino]methyl]phenyl]propanamide
CID 111403367
N-tert-butyl-3-[[[N'-methyl-N-[3-(1-phenylethoxy)propyl]carbamimidoyl]amino]methyl]benzamide
CID 111403353
2-methyl-1-[(3-nitrophenyl)methyl]-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
CID 111403100
N-[3-[[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]methyl]phenyl]acetamide
CID 111134733
N-benzyl-3-[[N'-methyl-N-[3-(1-phenylethoxy)propyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111403784
N-[3-[[[N'-methyl-N-(1-phenylethyl)carbamimidoyl]amino]methyl]phenyl]acetamide
CID 110949688
N-[3-[[[N-(2-methoxyethyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]acetamide
CID 110941954
1-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
CID 111403692
N-[3-[[[N-(2-ethoxyethyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]acetamide
CID 111894617

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[N'-methyl-N-[3-(1-phenylethoxy)propyl]carbamimidoyl]amino]methyl]phenyl]acetamide?
The IUPAC name of N-[3-[[[N'-methyl-N-[3-(1-phenylethoxy)propyl]carbamimidoyl]amino]methyl]phenyl]acetamide (CID 111402913) is N-[3-[[[N'-methyl-N-[3-(1-phenylethoxy)propyl]carbamimidoyl]amino]methyl]phenyl]acetamide.
What is the SMILES notation for N-[3-[[[N'-methyl-N-[3-(1-phenylethoxy)propyl]carbamimidoyl]amino]methyl]phenyl]acetamide?
The canonical SMILES for N-[3-[[[N'-methyl-N-[3-(1-phenylethoxy)propyl]carbamimidoyl]amino]methyl]phenyl]acetamide is C/N=C(\NCCCOC(C)c1ccccc1)NCc1cccc(NC(C)=O)c1.
What is the InChIKey of N-[3-[[[N'-methyl-N-[3-(1-phenylethoxy)propyl]carbamimidoyl]amino]methyl]phenyl]acetamide?
The InChIKey is VEHFQFQXBFVILM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O2/c1-17(20-10-5-4-6-11-20)28-14-8-13-24-22(23-3)25-16-19-9-7-12-21(15-19)26-18(2)27/h4-7,9-12,15,17H,8,13-14,16H2,1-3H3,(H,26,27)(H2,23,24,25).
What are the key properties of N-[3-[[[N'-methyl-N-[3-(1-phenylethoxy)propyl]carbamimidoyl]amino]methyl]phenyl]acetamide?
N-[3-[[[N'-methyl-N-[3-(1-phenylethoxy)propyl]carbamimidoyl]amino]methyl]phenyl]acetamide has a molecular weight of 382.51 g/mol, XLogP of 3.48, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[N'-methyl-N-[3-(1-phenylethoxy)propyl]carbamimidoyl]amino]methyl]phenyl]acetamide is sourced from PubChem (CID 111402913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).