2-[[(butan-2-ylamino)-[(4-ethoxyphenyl)methyl-methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide

C19H33IN4O2 — CID 110037608

IUPAC2-[[(butan-2-ylamino)-[(4-ethoxyphenyl)methyl-methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCCOc1ccc(CN(C)/C(=N/CC(=O)N(C)C)NC(C)CC)cc1.I
InChIInChI=1S/C19H32N4O2.HI/c1-7-15(3)21-19(20-13-18(24)22(4)5)23(6)14-16-9-11-17(12-10-16)25-8-2;/h9-12,15H,7-8,13-14H2,1-6H3,(H,20,21);1H
InChIKeyJDUOBCKLKJRKNA-UHFFFAOYSA-N
MW476.40 g/mol
LogP2.97
Rot. Bonds8

About 2-[[(butan-2-ylamino)-[(4-ethoxyphenyl)methyl-methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide

2-[[(butan-2-ylamino)-[(4-ethoxyphenyl)methyl-methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 110037608) has the molecular formula C19H33IN4O2 and a molecular weight of 476.40 g/mol. Its IUPAC name is 2-[[(butan-2-ylamino)-[(4-ethoxyphenyl)methyl-methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[(butan-2-ylamino)-[(4-ethoxyphenyl)methyl-methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
PubChem CID110037608
Molecular FormulaC19H33IN4O2
Molecular Weight476.40 g/mol
Exact Mass476.16
IUPAC Name2-[[(butan-2-ylamino)-[(4-ethoxyphenyl)methyl-methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCCOc1ccc(CN(C)/C(=N/CC(=O)N(C)C)NC(C)CC)cc1.I
InChIInChI=1S/C19H32N4O2.HI/c1-7-15(3)21-19(20-13-18(24)22(4)5)23(6)14-16-9-11-17(12-10-16)25-8-2;/h9-12,15H,7-8,13-14H2,1-6H3,(H,20,21);1H
InChIKeyJDUOBCKLKJRKNA-UHFFFAOYSA-N
XLogP2.97
TPSA57.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.40
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-[[[benzyl(methyl)amino]-(butan-2-ylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111492665
2-[[[(4-ethoxyphenyl)methyl-methylamino]-(2-methoxyethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111541724
2-[[(butan-2-ylamino)-[(2-chlorophenyl)methyl-methylamino]methylidene]amino]-N,N-dimethylacetamide
CID 110037725
2-[[(butan-2-ylamino)-[methyl(2-thiophen-2-ylethyl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110044384
2-[[[(5-bromothiophen-2-yl)methyl-methylamino]-(butan-2-ylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110038113
2-[[(butan-2-ylamino)-[methyl(2-thiophen-2-ylethyl)amino]methylidene]amino]-N,N-dimethylacetamide
CID 110044385
2-[[[(4-ethoxyphenyl)methyl-methylamino]-(ethylamino)methylidene]amino]-N-propylacetamide;hydroiodide
CID 111275416
2-[[ethylamino-[(4-ethylphenyl)methyl-methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111283428
N-[[(2R)-butan-2-yl]carbamoyl]-2-[(4-ethoxyphenyl)methyl-methylamino]acetamide
CID 8799035
2-[[(butan-2-ylamino)-[2-(2-fluorophenoxy)ethyl-methylamino]methylidene]amino]-N,N-dimethylacetamide
CID 110038523
4-[[[[(4-ethoxyphenyl)methyl-methylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111275206
2-[3-[[[[(4-ethoxyphenyl)methyl-methylamino]-(ethylamino)methylidene]amino]methyl]phenoxy]-N,N-dimethylacetamide
CID 111274915

Frequently Asked Questions

What is the IUPAC name of 2-[[(butan-2-ylamino)-[(4-ethoxyphenyl)methyl-methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The IUPAC name of 2-[[(butan-2-ylamino)-[(4-ethoxyphenyl)methyl-methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide (CID 110037608) is 2-[[(butan-2-ylamino)-[(4-ethoxyphenyl)methyl-methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide.
What is the SMILES notation for 2-[[(butan-2-ylamino)-[(4-ethoxyphenyl)methyl-methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The canonical SMILES for 2-[[(butan-2-ylamino)-[(4-ethoxyphenyl)methyl-methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide is CCOc1ccc(CN(C)/C(=N/CC(=O)N(C)C)NC(C)CC)cc1.I.
What is the InChIKey of 2-[[(butan-2-ylamino)-[(4-ethoxyphenyl)methyl-methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The InChIKey is JDUOBCKLKJRKNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4O2.HI/c1-7-15(3)21-19(20-13-18(24)22(4)5)23(6)14-16-9-11-17(12-10-16)25-8-2;/h9-12,15H,7-8,13-14H2,1-6H3,(H,20,21);1H.
What are the key properties of 2-[[(butan-2-ylamino)-[(4-ethoxyphenyl)methyl-methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
2-[[(butan-2-ylamino)-[(4-ethoxyphenyl)methyl-methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 476.40 g/mol, XLogP of 2.97, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(butan-2-ylamino)-[(4-ethoxyphenyl)methyl-methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 110037608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).