N-[4-[[[N'-methyl-N-[2-(4-methylphenoxy)ethyl]carbamimidoyl]amino]methyl]phenyl]butanamide

C22H30N4O2 — CID 111277431

IUPACN-[4-[[[N'-methyl-N-[2-(4-methylphenoxy)ethyl]carbamimidoyl]amino]methyl]phenyl]butanamide
SMILESCCCC(=O)Nc1ccc(CN/C(=N/C)NCCOc2ccc(C)cc2)cc1
InChIInChI=1S/C22H30N4O2/c1-4-5-21(27)26-19-10-8-18(9-11-19)16-25-22(23-3)24-14-15-28-20-12-6-17(2)7-13-20/h6-13H,4-5,14-16H2,1-3H3,(H,26,27)(H2,23,24,25)
InChIKeyZFDJWUSVHBOFPU-UHFFFAOYSA-N
MW382.51 g/mol
LogP3.48
Rot. Bonds9

About N-[4-[[[N'-methyl-N-[2-(4-methylphenoxy)ethyl]carbamimidoyl]amino]methyl]phenyl]butanamide

N-[4-[[[N'-methyl-N-[2-(4-methylphenoxy)ethyl]carbamimidoyl]amino]methyl]phenyl]butanamide (PubChem CID 111277431) has the molecular formula C22H30N4O2 and a molecular weight of 382.51 g/mol. Its IUPAC name is N-[4-[[[N'-methyl-N-[2-(4-methylphenoxy)ethyl]carbamimidoyl]amino]methyl]phenyl]butanamide.

Molecular Properties

Compound NameN-[4-[[[N'-methyl-N-[2-(4-methylphenoxy)ethyl]carbamimidoyl]amino]methyl]phenyl]butanamide
PubChem CID111277431
Molecular FormulaC22H30N4O2
Molecular Weight382.51 g/mol
Exact Mass382.24
IUPAC NameN-[4-[[[N'-methyl-N-[2-(4-methylphenoxy)ethyl]carbamimidoyl]amino]methyl]phenyl]butanamide
SMILESCCCC(=O)Nc1ccc(CN/C(=N/C)NCCOc2ccc(C)cc2)cc1
InChIInChI=1S/C22H30N4O2/c1-4-5-21(27)26-19-10-8-18(9-11-19)16-25-22(23-3)24-14-15-28-20-12-6-17(2)7-13-20/h6-13H,4-5,14-16H2,1-3H3,(H,26,27)(H2,23,24,25)
InChIKeyZFDJWUSVHBOFPU-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-[4-[[[N-[2-(4-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide
CID 111171394
N-[4-[[[N-[3-(2-methoxyethoxy)propyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide
CID 111406250
N-[4-[[(N-benzyl-N'-methylcarbamimidoyl)amino]methyl]phenyl]butanamide
CID 110953088
1-[[4-(ethoxymethyl)phenyl]methyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine
CID 111277693
N-methyl-4-[[[N'-methyl-N-[2-(4-methylphenoxy)ethyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111276392
N-[4-[[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]methyl]phenyl]butanamide
CID 109471205
N-[4-[[[N'-methyl-N-[(3-methylphenyl)methyl]carbamimidoyl]amino]methyl]phenyl]butanamide
CID 111900851
N-[3-[[[N'-methyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide
CID 111243808
2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[(4-nitrophenyl)methyl]guanidine
CID 111277595
N-[3-[[[N'-methyl-N-[2-(4-methylphenoxy)ethyl]carbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide
CID 111277662
1-butyl-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
CID 111149459
N-[4-[[[N-[2-(3-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]butanamide
CID 111358438

Frequently Asked Questions

What is the IUPAC name of N-[4-[[[N'-methyl-N-[2-(4-methylphenoxy)ethyl]carbamimidoyl]amino]methyl]phenyl]butanamide?
The IUPAC name of N-[4-[[[N'-methyl-N-[2-(4-methylphenoxy)ethyl]carbamimidoyl]amino]methyl]phenyl]butanamide (CID 111277431) is N-[4-[[[N'-methyl-N-[2-(4-methylphenoxy)ethyl]carbamimidoyl]amino]methyl]phenyl]butanamide.
What is the SMILES notation for N-[4-[[[N'-methyl-N-[2-(4-methylphenoxy)ethyl]carbamimidoyl]amino]methyl]phenyl]butanamide?
The canonical SMILES for N-[4-[[[N'-methyl-N-[2-(4-methylphenoxy)ethyl]carbamimidoyl]amino]methyl]phenyl]butanamide is CCCC(=O)Nc1ccc(CN/C(=N/C)NCCOc2ccc(C)cc2)cc1.
What is the InChIKey of N-[4-[[[N'-methyl-N-[2-(4-methylphenoxy)ethyl]carbamimidoyl]amino]methyl]phenyl]butanamide?
The InChIKey is ZFDJWUSVHBOFPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O2/c1-4-5-21(27)26-19-10-8-18(9-11-19)16-25-22(23-3)24-14-15-28-20-12-6-17(2)7-13-20/h6-13H,4-5,14-16H2,1-3H3,(H,26,27)(H2,23,24,25).
What are the key properties of N-[4-[[[N'-methyl-N-[2-(4-methylphenoxy)ethyl]carbamimidoyl]amino]methyl]phenyl]butanamide?
N-[4-[[[N'-methyl-N-[2-(4-methylphenoxy)ethyl]carbamimidoyl]amino]methyl]phenyl]butanamide 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-[4-[[[N'-methyl-N-[2-(4-methylphenoxy)ethyl]carbamimidoyl]amino]methyl]phenyl]butanamide is sourced from PubChem (CID 111277431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).