N-[4-[[[N-[(2,4-dimethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]phenyl]butanamide

C23H32N4O3 — CID 111297069

IUPACN-[4-[[[N-[(2,4-dimethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]phenyl]butanamide
SMILESCCCC(=O)Nc1ccc(CN/C(=N\C)N(C)Cc2ccc(OC)cc2OC)cc1
InChIInChI=1S/C23H32N4O3/c1-6-7-22(28)26-19-11-8-17(9-12-19)15-25-23(24-2)27(3)16-18-10-13-20(29-4)14-21(18)30-5/h8-14H,6-7,15-16H2,1-5H3,(H,24,25)(H,26,28)
InChIKeyFDOBJBATTZCAFC-UHFFFAOYSA-N
MW412.53 g/mol
LogP3.65
Rot. Bonds9

About N-[4-[[[N-[(2,4-dimethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]phenyl]butanamide

N-[4-[[[N-[(2,4-dimethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]phenyl]butanamide (PubChem CID 111297069) has the molecular formula C23H32N4O3 and a molecular weight of 412.53 g/mol. Its IUPAC name is N-[4-[[[N-[(2,4-dimethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]phenyl]butanamide.

Molecular Properties

Compound NameN-[4-[[[N-[(2,4-dimethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]phenyl]butanamide
PubChem CID111297069
Molecular FormulaC23H32N4O3
Molecular Weight412.53 g/mol
Exact Mass412.25
IUPAC NameN-[4-[[[N-[(2,4-dimethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]phenyl]butanamide
SMILESCCCC(=O)Nc1ccc(CN/C(=N\C)N(C)Cc2ccc(OC)cc2OC)cc1
InChIInChI=1S/C23H32N4O3/c1-6-7-22(28)26-19-11-8-17(9-12-19)15-25-23(24-2)27(3)16-18-10-13-20(29-4)14-21(18)30-5/h8-14H,6-7,15-16H2,1-5H3,(H,24,25)(H,26,28)
InChIKeyFDOBJBATTZCAFC-UHFFFAOYSA-N
XLogP3.65
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.53
LogP ≤ 53.65
H-Bond Donors ≤ 52
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

2-[[N-[(2,4-dimethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide
CID 111296736
1-[(2,4-dimethoxyphenyl)methyl]-3-[[4-(methoxymethyl)phenyl]methyl]-1,2-dimethylguanidine
CID 111296037
2-[[N-[(2,4-dimethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-(4-fluorophenyl)acetamide
CID 111297383
2-[[N-[(2,4-dimethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-phenylacetamide;hydroiodide
CID 111296334
3-[[[N-[(2,4-dimethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]-N-ethylbenzamide
CID 111296059
N-butan-2-yl-4-[[[N-[(2,4-dimethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]benzamide
CID 111296061
3-[[[N-[(2,4-dimethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]-N-propylbenzamide;hydroiodide
CID 111297362
3-[[[N-[(2,4-dimethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]benzamide
CID 111297053
1-[(2,4-dimethoxyphenyl)methyl]-3-[(3-fluorophenyl)methyl]-1,2-dimethylguanidine
CID 111296873
1-[(2,4-dimethoxyphenyl)methyl]-1,2-dimethyl-3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111296258
1-[(2,4-dimethoxyphenyl)methyl]-1,2-dimethyl-3-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide
CID 111297072
1-[(2,4-dimethoxyphenyl)methyl]-3-[2-(4-methoxyphenyl)ethyl]-1,2-dimethylguanidine;hydroiodide
CID 111296350

Frequently Asked Questions

What is the IUPAC name of N-[4-[[[N-[(2,4-dimethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]phenyl]butanamide?
The IUPAC name of N-[4-[[[N-[(2,4-dimethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]phenyl]butanamide (CID 111297069) is N-[4-[[[N-[(2,4-dimethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]phenyl]butanamide.
What is the SMILES notation for N-[4-[[[N-[(2,4-dimethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]phenyl]butanamide?
The canonical SMILES for N-[4-[[[N-[(2,4-dimethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]phenyl]butanamide is CCCC(=O)Nc1ccc(CN/C(=N\C)N(C)Cc2ccc(OC)cc2OC)cc1.
What is the InChIKey of N-[4-[[[N-[(2,4-dimethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]phenyl]butanamide?
The InChIKey is FDOBJBATTZCAFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O3/c1-6-7-22(28)26-19-11-8-17(9-12-19)15-25-23(24-2)27(3)16-18-10-13-20(29-4)14-21(18)30-5/h8-14H,6-7,15-16H2,1-5H3,(H,24,25)(H,26,28).
What are the key properties of N-[4-[[[N-[(2,4-dimethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]phenyl]butanamide?
N-[4-[[[N-[(2,4-dimethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]phenyl]butanamide has a molecular weight of 412.53 g/mol, XLogP of 3.65, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[[N-[(2,4-dimethoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]phenyl]butanamide is sourced from PubChem (CID 111297069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).