4-[[[N-ethyl-N'-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]carbamimidoyl]amino]methyl]-N,N-dimethylbenzamide

C24H30N4O3 — CID 111873413

IUPAC4-[[[N-ethyl-N'-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]carbamimidoyl]amino]methyl]-N,N-dimethylbenzamide
SMILESC#CCOc1cc(C/N=C(\NCC)NCc2ccc(C(=O)N(C)C)cc2)ccc1OC
InChIInChI=1S/C24H30N4O3/c1-6-14-31-22-15-19(10-13-21(22)30-5)17-27-24(25-7-2)26-16-18-8-11-20(12-9-18)23(29)28(3)4/h1,8-13,15H,7,14,16-17H2,2-5H3,(H2,25,26,27)
InChIKeyZOMLBQQFMUQNCQ-UHFFFAOYSA-N
MW422.53 g/mol
LogP2.66
Rot. Bonds9

About 4-[[[N-ethyl-N'-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]carbamimidoyl]amino]methyl]-N,N-dimethylbenzamide

4-[[[N-ethyl-N'-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]carbamimidoyl]amino]methyl]-N,N-dimethylbenzamide (PubChem CID 111873413) has the molecular formula C24H30N4O3 and a molecular weight of 422.53 g/mol. Its IUPAC name is 4-[[[N-ethyl-N'-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]carbamimidoyl]amino]methyl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name4-[[[N-ethyl-N'-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]carbamimidoyl]amino]methyl]-N,N-dimethylbenzamide
PubChem CID111873413
Molecular FormulaC24H30N4O3
Molecular Weight422.53 g/mol
Exact Mass422.23
IUPAC Name4-[[[N-ethyl-N'-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]carbamimidoyl]amino]methyl]-N,N-dimethylbenzamide
SMILESC#CCOc1cc(C/N=C(\NCC)NCc2ccc(C(=O)N(C)C)cc2)ccc1OC
InChIInChI=1S/C24H30N4O3/c1-6-14-31-22-15-19(10-13-21(22)30-5)17-27-24(25-7-2)26-16-18-8-11-20(12-9-18)23(29)28(3)4/h1,8-13,15H,7,14,16-17H2,2-5H3,(H2,25,26,27)
InChIKeyZOMLBQQFMUQNCQ-UHFFFAOYSA-N
XLogP2.66
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 52.66
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-[[[N'-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-N-ethylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111875184
4-[[[N'-[(3,4-dimethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]methyl]-N,N-diethylbenzamide
CID 111200698
4-[[[N'-[[4-(dimethylcarbamoyl)phenyl]methyl]-N-ethylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide
CID 111875387
4-[[[N'-[(3,4-dimethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]methyl]-N-ethylbenzamide;hydroiodide
CID 111202515
1-ethyl-2-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-3-prop-2-enylguanidine;hydroiodide
CID 110982132
1-ethyl-3-(2-methoxy-2-methylpropyl)-2-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]guanidine
CID 111607753
1-ethyl-3-[(2-fluorophenyl)methyl]-2-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]guanidine
CID 111266959
4-[[[[3-(3-ethoxy-4-methoxyphenyl)propylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide
CID 111574395
4-[[[N-ethyl-N'-[[3-(methoxymethyl)phenyl]methyl]carbamimidoyl]amino]methyl]-N,N-dimethylbenzamide
CID 111874507
4-[[[[3-(3,4-dimethoxyphenyl)propylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111873464
4-[[[N'-[[2-(dimethylamino)-4-pyridinyl]methyl]-N-ethylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111874194
4-[[[N'-[(3-ethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide
CID 111873861

Frequently Asked Questions

What is the IUPAC name of 4-[[[N-ethyl-N'-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]carbamimidoyl]amino]methyl]-N,N-dimethylbenzamide?
The IUPAC name of 4-[[[N-ethyl-N'-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]carbamimidoyl]amino]methyl]-N,N-dimethylbenzamide (CID 111873413) is 4-[[[N-ethyl-N'-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]carbamimidoyl]amino]methyl]-N,N-dimethylbenzamide.
What is the SMILES notation for 4-[[[N-ethyl-N'-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]carbamimidoyl]amino]methyl]-N,N-dimethylbenzamide?
The canonical SMILES for 4-[[[N-ethyl-N'-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]carbamimidoyl]amino]methyl]-N,N-dimethylbenzamide is C#CCOc1cc(C/N=C(\NCC)NCc2ccc(C(=O)N(C)C)cc2)ccc1OC.
What is the InChIKey of 4-[[[N-ethyl-N'-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]carbamimidoyl]amino]methyl]-N,N-dimethylbenzamide?
The InChIKey is ZOMLBQQFMUQNCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O3/c1-6-14-31-22-15-19(10-13-21(22)30-5)17-27-24(25-7-2)26-16-18-8-11-20(12-9-18)23(29)28(3)4/h1,8-13,15H,7,14,16-17H2,2-5H3,(H2,25,26,27).
What are the key properties of 4-[[[N-ethyl-N'-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]carbamimidoyl]amino]methyl]-N,N-dimethylbenzamide?
4-[[[N-ethyl-N'-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]carbamimidoyl]amino]methyl]-N,N-dimethylbenzamide has a molecular weight of 422.53 g/mol, XLogP of 2.66, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[N-ethyl-N'-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]carbamimidoyl]amino]methyl]-N,N-dimethylbenzamide is sourced from PubChem (CID 111873413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).