N-[3-[[[[2-(3,4-dimethoxyphenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]phenyl]butanamide

C24H34N4O3 — CID 111213469

IUPACN-[3-[[[[2-(3,4-dimethoxyphenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]phenyl]butanamide
SMILESCCCC(=O)Nc1cccc(C/N=C(\NCC)NCCc2ccc(OC)c(OC)c2)c1
InChIInChI=1S/C24H34N4O3/c1-5-8-23(29)28-20-10-7-9-19(15-20)17-27-24(25-6-2)26-14-13-18-11-12-21(30-3)22(16-18)31-4/h7,9-12,15-16H,5-6,8,13-14,17H2,1-4H3,(H,28,29)(H2,25,26,27)
InChIKeyHRTILWXSFJMNDZ-UHFFFAOYSA-N
MW426.56 g/mol
LogP3.74
Rot. Bonds11

About N-[3-[[[[2-(3,4-dimethoxyphenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]phenyl]butanamide

N-[3-[[[[2-(3,4-dimethoxyphenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]phenyl]butanamide (PubChem CID 111213469) has the molecular formula C24H34N4O3 and a molecular weight of 426.56 g/mol. Its IUPAC name is N-[3-[[[[2-(3,4-dimethoxyphenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]phenyl]butanamide.

Molecular Properties

Compound NameN-[3-[[[[2-(3,4-dimethoxyphenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]phenyl]butanamide
PubChem CID111213469
Molecular FormulaC24H34N4O3
Molecular Weight426.56 g/mol
Exact Mass426.26
IUPAC NameN-[3-[[[[2-(3,4-dimethoxyphenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]phenyl]butanamide
SMILESCCCC(=O)Nc1cccc(C/N=C(\NCC)NCCc2ccc(OC)c(OC)c2)c1
InChIInChI=1S/C24H34N4O3/c1-5-8-23(29)28-20-10-7-9-19(15-20)17-27-24(25-6-2)26-14-13-18-11-12-21(30-3)22(16-18)31-4/h7,9-12,15-16H,5-6,8,13-14,17H2,1-4H3,(H,28,29)(H2,25,26,27)
InChIKeyHRTILWXSFJMNDZ-UHFFFAOYSA-N
XLogP3.74
TPSA83.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.56
LogP ≤ 53.74
H-Bond Donors ≤ 53
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

N-[3-[[[[2-(3,4-dimethoxyphenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]phenyl]cyclobutanecarboxamide
CID 111213695
3-[[[[2-(3,4-dimethoxyphenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]-N-propylbenzamide;hydroiodide
CID 111215136
N-[3-[[[[3-(3-ethoxy-4-methoxyphenyl)propylamino]-(ethylamino)methylidene]amino]methyl]phenyl]acetamide
CID 111574723
2-benzyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethylguanidine;hydroiodide
CID 110953561
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111134612
N-[3-[[[(2-ethoxyethylamino)-(ethylamino)methylidene]amino]methyl]phenyl]butanamide;hydroiodide
CID 111896476
2-[[[2-(3,4-dimethoxyphenyl)ethylamino]-(ethylamino)methylidene]amino]-N-(3-ethynylphenyl)acetamide;hydroiodide
CID 111213094
N-[3-[[[[(3,4-dimethoxyphenyl)methylamino]-(ethylamino)methylidene]amino]methyl]phenyl]-3-methylbutanamide;hydroiodide
CID 111201547
N-[3-[[[ethylamino-(2-methylsulfanylethylamino)methylidene]amino]methyl]phenyl]butanamide;hydroiodide
CID 111344094
tert-butyl N-[2-[[N'-[[3-(butanoylamino)phenyl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111885142
N-[3-[[[ethylamino-[2-(3-methoxy-4-methylphenyl)ethylamino]methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide
CID 111588798
N-[3-[[[ethylamino-[2-(3-methoxy-4-methylphenyl)ethylamino]methylidene]amino]methyl]phenyl]cyclobutanecarboxamide
CID 111590034

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[[2-(3,4-dimethoxyphenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]phenyl]butanamide?
The IUPAC name of N-[3-[[[[2-(3,4-dimethoxyphenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]phenyl]butanamide (CID 111213469) is N-[3-[[[[2-(3,4-dimethoxyphenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]phenyl]butanamide.
What is the SMILES notation for N-[3-[[[[2-(3,4-dimethoxyphenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]phenyl]butanamide?
The canonical SMILES for N-[3-[[[[2-(3,4-dimethoxyphenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]phenyl]butanamide is CCCC(=O)Nc1cccc(C/N=C(\NCC)NCCc2ccc(OC)c(OC)c2)c1.
What is the InChIKey of N-[3-[[[[2-(3,4-dimethoxyphenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]phenyl]butanamide?
The InChIKey is HRTILWXSFJMNDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N4O3/c1-5-8-23(29)28-20-10-7-9-19(15-20)17-27-24(25-6-2)26-14-13-18-11-12-21(30-3)22(16-18)31-4/h7,9-12,15-16H,5-6,8,13-14,17H2,1-4H3,(H,28,29)(H2,25,26,27).
What are the key properties of N-[3-[[[[2-(3,4-dimethoxyphenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]phenyl]butanamide?
N-[3-[[[[2-(3,4-dimethoxyphenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]phenyl]butanamide has a molecular weight of 426.56 g/mol, XLogP of 3.74, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[[2-(3,4-dimethoxyphenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]phenyl]butanamide is sourced from PubChem (CID 111213469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).