4-[[[N-ethyl-N'-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]carbamimidoyl]amino]methyl]-N,N-dimethylbenzamide

C24H34N6O2 — CID 111873769

IUPAC4-[[[N-ethyl-N'-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]carbamimidoyl]amino]methyl]-N,N-dimethylbenzamide
SMILESCCN/C(=N\Cc1ccc(NC(=O)NC(C)C)cc1)NCc1ccc(C(=O)N(C)C)cc1
InChIInChI=1S/C24H34N6O2/c1-6-25-23(26-15-18-7-11-20(12-8-18)22(31)30(4)5)27-16-19-9-13-21(14-10-19)29-24(32)28-17(2)3/h7-14,17H,6,15-16H2,1-5H3,(H2,25,26,27)(H2,28,29,32)
InChIKeySNJLPJJPNQOKES-UHFFFAOYSA-N
MW438.58 g/mol
LogP3.17
Rot. Bonds8

About 4-[[[N-ethyl-N'-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]carbamimidoyl]amino]methyl]-N,N-dimethylbenzamide

4-[[[N-ethyl-N'-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]carbamimidoyl]amino]methyl]-N,N-dimethylbenzamide (PubChem CID 111873769) has the molecular formula C24H34N6O2 and a molecular weight of 438.58 g/mol. Its IUPAC name is 4-[[[N-ethyl-N'-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]carbamimidoyl]amino]methyl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name4-[[[N-ethyl-N'-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]carbamimidoyl]amino]methyl]-N,N-dimethylbenzamide
PubChem CID111873769
Molecular FormulaC24H34N6O2
Molecular Weight438.58 g/mol
Exact Mass438.27
IUPAC Name4-[[[N-ethyl-N'-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]carbamimidoyl]amino]methyl]-N,N-dimethylbenzamide
SMILESCCN/C(=N\Cc1ccc(NC(=O)NC(C)C)cc1)NCc1ccc(C(=O)N(C)C)cc1
InChIInChI=1S/C24H34N6O2/c1-6-25-23(26-15-18-7-11-20(12-8-18)22(31)30(4)5)27-16-19-9-13-21(14-10-19)29-24(32)28-17(2)3/h7-14,17H,6,15-16H2,1-5H3,(H2,25,26,27)(H2,28,29,32)
InChIKeySNJLPJJPNQOKES-UHFFFAOYSA-N
XLogP3.17
TPSA97.86 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.58
LogP ≤ 53.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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

1-[4-[[bis(ethylamino)methylideneamino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide
CID 110915481
4-[[[N'-[[4-(dimethylcarbamoyl)phenyl]methyl]-N-ethylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide
CID 111875387
methyl N-[4-[[[[[4-(dimethylcarbamoyl)phenyl]methylamino]-(ethylamino)methylidene]amino]methyl]phenyl]carbamate;hydroiodide
CID 111875416
4-[[[[(4-bromophenyl)methylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide
CID 111875741
1-[4-[[[N-ethyl-N'-[(3-fluorophenyl)methyl]carbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide
CID 111876676
1-[4-[[[N'-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamimidoyl]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide
CID 111845170
1-[4-[[[butylamino(ethylamino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide
CID 111151539
1-[4-[[[[(2-chlorophenyl)methylamino]-(ethylamino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide
CID 111175240
1-[4-[[[ethylamino-(pyridin-2-ylmethylamino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea
CID 110970143
1-[4-[[[ethylamino-(4-methylpentylamino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea
CID 111942693
4-[[[[[4-(ethoxymethyl)phenyl]methylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide
CID 111875177
4-[[[N-ethyl-N'-[[4-(piperidine-1-carbonyl)phenyl]methyl]carbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111873436

Frequently Asked Questions

What is the IUPAC name of 4-[[[N-ethyl-N'-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]carbamimidoyl]amino]methyl]-N,N-dimethylbenzamide?
The IUPAC name of 4-[[[N-ethyl-N'-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]carbamimidoyl]amino]methyl]-N,N-dimethylbenzamide (CID 111873769) is 4-[[[N-ethyl-N'-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]carbamimidoyl]amino]methyl]-N,N-dimethylbenzamide.
What is the SMILES notation for 4-[[[N-ethyl-N'-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]carbamimidoyl]amino]methyl]-N,N-dimethylbenzamide?
The canonical SMILES for 4-[[[N-ethyl-N'-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]carbamimidoyl]amino]methyl]-N,N-dimethylbenzamide is CCN/C(=N\Cc1ccc(NC(=O)NC(C)C)cc1)NCc1ccc(C(=O)N(C)C)cc1.
What is the InChIKey of 4-[[[N-ethyl-N'-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]carbamimidoyl]amino]methyl]-N,N-dimethylbenzamide?
The InChIKey is SNJLPJJPNQOKES-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N6O2/c1-6-25-23(26-15-18-7-11-20(12-8-18)22(31)30(4)5)27-16-19-9-13-21(14-10-19)29-24(32)28-17(2)3/h7-14,17H,6,15-16H2,1-5H3,(H2,25,26,27)(H2,28,29,32).
What are the key properties of 4-[[[N-ethyl-N'-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]carbamimidoyl]amino]methyl]-N,N-dimethylbenzamide?
4-[[[N-ethyl-N'-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]carbamimidoyl]amino]methyl]-N,N-dimethylbenzamide has a molecular weight of 438.58 g/mol, XLogP of 3.17, 8 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[N-ethyl-N'-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]carbamimidoyl]amino]methyl]-N,N-dimethylbenzamide is sourced from PubChem (CID 111873769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).