4-[[amino-[2-(3,4-dimethoxyphenyl)ethylamino]methylidene]amino]-N-cyclopropylbutanamide;hydroiodide

C18H29IN4O3 — CID 111066112

IUPAC4-[[amino-[2-(3,4-dimethoxyphenyl)ethylamino]methylidene]amino]-N-cyclopropylbutanamide;hydroiodide
SMILESCOc1ccc(CCN/C(N)=N/CCCC(=O)NC2CC2)cc1OC.I
InChIInChI=1S/C18H28N4O3.HI/c1-24-15-8-5-13(12-16(15)25-2)9-11-21-18(19)20-10-3-4-17(23)22-14-6-7-14;/h5,8,12,14H,3-4,6-7,9-11H2,1-2H3,(H,22,23)(H3,19,20,21);1H
InChIKeyHBWRFSJUMQJESX-UHFFFAOYSA-N
MW476.36 g/mol
LogP1.83
Rot. Bonds10

About 4-[[amino-[2-(3,4-dimethoxyphenyl)ethylamino]methylidene]amino]-N-cyclopropylbutanamide;hydroiodide

4-[[amino-[2-(3,4-dimethoxyphenyl)ethylamino]methylidene]amino]-N-cyclopropylbutanamide;hydroiodide (PubChem CID 111066112) has the molecular formula C18H29IN4O3 and a molecular weight of 476.36 g/mol. Its IUPAC name is 4-[[amino-[2-(3,4-dimethoxyphenyl)ethylamino]methylidene]amino]-N-cyclopropylbutanamide;hydroiodide.

Molecular Properties

Compound Name4-[[amino-[2-(3,4-dimethoxyphenyl)ethylamino]methylidene]amino]-N-cyclopropylbutanamide;hydroiodide
PubChem CID111066112
Molecular FormulaC18H29IN4O3
Molecular Weight476.36 g/mol
Exact Mass476.13
IUPAC Name4-[[amino-[2-(3,4-dimethoxyphenyl)ethylamino]methylidene]amino]-N-cyclopropylbutanamide;hydroiodide
SMILESCOc1ccc(CCN/C(N)=N/CCCC(=O)NC2CC2)cc1OC.I
InChIInChI=1S/C18H28N4O3.HI/c1-24-15-8-5-13(12-16(15)25-2)9-11-21-18(19)20-10-3-4-17(23)22-14-6-7-14;/h5,8,12,14H,3-4,6-7,9-11H2,1-2H3,(H,22,23)(H3,19,20,21);1H
InChIKeyHBWRFSJUMQJESX-UHFFFAOYSA-N
XLogP1.83
TPSA97.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.36
LogP ≤ 51.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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

3-[[amino-[2-(3,4-dimethoxyphenyl)ethylamino]methylidene]amino]-N-cyclohexylpropanamide
CID 111075449
2-[[amino-[2-(3,4-dimethoxyphenyl)ethylamino]methylidene]amino]-N-cyclopropylacetamide;hydroiodide
CID 111034652
N-cyclopropyl-4-[[N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]butanamide;hydroiodide
CID 111213558
2-[[amino-[2-(3,4-dimethoxyphenyl)ethylamino]methylidene]amino]-N-cyclohexylacetamide;hydroiodide
CID 111090838
N-cyclopropyl-4-(3,4-dimethoxyphenyl)butanamide
CID 110406403
2-(3-cyclopropylpropyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine
CID 111816678
N-cyclopentyl-4-(3,4-dimethoxyphenyl)butanamide
CID 110407029
2-butyl-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine
CID 111023163
N-(4-aminocyclohexyl)-3-(3,4-dimethoxyphenyl)propanamide
CID 119478687
N-cyclopropyl-4-[[N-[2-(3-methoxy-4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]butanamide;hydroiodide
CID 111588966
3-[[amino-[2-(3,4-dimethoxyphenyl)ethylamino]methylidene]amino]-N,N-dimethylpropanamide;hydroiodide
CID 111068201
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111059760

Frequently Asked Questions

What is the IUPAC name of 4-[[amino-[2-(3,4-dimethoxyphenyl)ethylamino]methylidene]amino]-N-cyclopropylbutanamide;hydroiodide?
The IUPAC name of 4-[[amino-[2-(3,4-dimethoxyphenyl)ethylamino]methylidene]amino]-N-cyclopropylbutanamide;hydroiodide (CID 111066112) is 4-[[amino-[2-(3,4-dimethoxyphenyl)ethylamino]methylidene]amino]-N-cyclopropylbutanamide;hydroiodide.
What is the SMILES notation for 4-[[amino-[2-(3,4-dimethoxyphenyl)ethylamino]methylidene]amino]-N-cyclopropylbutanamide;hydroiodide?
The canonical SMILES for 4-[[amino-[2-(3,4-dimethoxyphenyl)ethylamino]methylidene]amino]-N-cyclopropylbutanamide;hydroiodide is COc1ccc(CCN/C(N)=N/CCCC(=O)NC2CC2)cc1OC.I.
What is the InChIKey of 4-[[amino-[2-(3,4-dimethoxyphenyl)ethylamino]methylidene]amino]-N-cyclopropylbutanamide;hydroiodide?
The InChIKey is HBWRFSJUMQJESX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O3.HI/c1-24-15-8-5-13(12-16(15)25-2)9-11-21-18(19)20-10-3-4-17(23)22-14-6-7-14;/h5,8,12,14H,3-4,6-7,9-11H2,1-2H3,(H,22,23)(H3,19,20,21);1H.
What are the key properties of 4-[[amino-[2-(3,4-dimethoxyphenyl)ethylamino]methylidene]amino]-N-cyclopropylbutanamide;hydroiodide?
4-[[amino-[2-(3,4-dimethoxyphenyl)ethylamino]methylidene]amino]-N-cyclopropylbutanamide;hydroiodide has a molecular weight of 476.36 g/mol, XLogP of 1.83, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[amino-[2-(3,4-dimethoxyphenyl)ethylamino]methylidene]amino]-N-cyclopropylbutanamide;hydroiodide is sourced from PubChem (CID 111066112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).