N-cyclopropyl-4-[[[2-(3,5-dimethylphenoxy)ethyl-methylamino]-(ethylamino)methylidene]amino]butanamide

C21H34N4O2 — CID 111419125

IUPACN-cyclopropyl-4-[[[2-(3,5-dimethylphenoxy)ethyl-methylamino]-(ethylamino)methylidene]amino]butanamide
SMILESCCN/C(=N\CCCC(=O)NC1CC1)N(C)CCOc1cc(C)cc(C)c1
InChIInChI=1S/C21H34N4O2/c1-5-22-21(23-10-6-7-20(26)24-18-8-9-18)25(4)11-12-27-19-14-16(2)13-17(3)15-19/h13-15,18H,5-12H2,1-4H3,(H,22,23)(H,24,26)
InChIKeyJULIJALWHYNJIQ-UHFFFAOYSA-N
MW374.53 g/mol
LogP2.64
Rot. Bonds10

About N-cyclopropyl-4-[[[2-(3,5-dimethylphenoxy)ethyl-methylamino]-(ethylamino)methylidene]amino]butanamide

N-cyclopropyl-4-[[[2-(3,5-dimethylphenoxy)ethyl-methylamino]-(ethylamino)methylidene]amino]butanamide (PubChem CID 111419125) has the molecular formula C21H34N4O2 and a molecular weight of 374.53 g/mol. Its IUPAC name is N-cyclopropyl-4-[[[2-(3,5-dimethylphenoxy)ethyl-methylamino]-(ethylamino)methylidene]amino]butanamide.

Molecular Properties

Compound NameN-cyclopropyl-4-[[[2-(3,5-dimethylphenoxy)ethyl-methylamino]-(ethylamino)methylidene]amino]butanamide
PubChem CID111419125
Molecular FormulaC21H34N4O2
Molecular Weight374.53 g/mol
Exact Mass374.27
IUPAC NameN-cyclopropyl-4-[[[2-(3,5-dimethylphenoxy)ethyl-methylamino]-(ethylamino)methylidene]amino]butanamide
SMILESCCN/C(=N\CCCC(=O)NC1CC1)N(C)CCOc1cc(C)cc(C)c1
InChIInChI=1S/C21H34N4O2/c1-5-22-21(23-10-6-7-20(26)24-18-8-9-18)25(4)11-12-27-19-14-16(2)13-17(3)15-19/h13-15,18H,5-12H2,1-4H3,(H,22,23)(H,24,26)
InChIKeyJULIJALWHYNJIQ-UHFFFAOYSA-N
XLogP2.64
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.53
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

1-[2-(3,5-dimethylphenoxy)ethyl]-3-ethyl-1-methyl-2-[4-(1,2,4-triazol-4-yl)butyl]guanidine
CID 111520689
N-cyclopropyl-4-[[ethylamino-[(4-methoxyphenyl)methyl-methylamino]methylidene]amino]butanamide
CID 111271659
N-cyclopropyl-4-[[ethylamino-[(2-methoxyphenyl)methyl-methylamino]methylidene]amino]butanamide
CID 111281453
1-[2-(3,5-dimethylphenoxy)ethyl]-3-ethyl-1-methyl-2-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine
CID 111419133
N-cyclopropyl-4-[[[2-(3,5-dimethylphenyl)ethylamino]-(ethylamino)methylidene]amino]butanamide;hydroiodide
CID 111649683
N-cyclopropyl-4-[[N,N'-dimethyl-N-(2-phenoxyethyl)carbamimidoyl]amino]butanamide;hydroiodide
CID 111273396
1-cyclopropyl-2-[2-(3,5-dimethylphenoxy)ethyl]-3-ethylguanidine
CID 110987756
N-cyclopropyl-4-[[(cyclopropylamino)-(ethylamino)methylidene]amino]butanamide
CID 110988911
3-[[ethylamino-[methyl(2-phenoxyethyl)amino]methylidene]amino]-N,N-dimethylpropanamide
CID 111273993
methyl 3-[[ethylamino-[methyl(2-phenoxyethyl)amino]methylidene]amino]propanoate
CID 111274251
3-ethyl-2-[3-(2-methoxyethoxy)propyl]-1-methyl-1-(2-phenoxyethyl)guanidine;hydroiodide
CID 111273444
3-[[ethylamino-[methyl(2-phenoxyethyl)amino]methylidene]amino]-N-propylpropanamide
CID 111274029

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-[[[2-(3,5-dimethylphenoxy)ethyl-methylamino]-(ethylamino)methylidene]amino]butanamide?
The IUPAC name of N-cyclopropyl-4-[[[2-(3,5-dimethylphenoxy)ethyl-methylamino]-(ethylamino)methylidene]amino]butanamide (CID 111419125) is N-cyclopropyl-4-[[[2-(3,5-dimethylphenoxy)ethyl-methylamino]-(ethylamino)methylidene]amino]butanamide.
What is the SMILES notation for N-cyclopropyl-4-[[[2-(3,5-dimethylphenoxy)ethyl-methylamino]-(ethylamino)methylidene]amino]butanamide?
The canonical SMILES for N-cyclopropyl-4-[[[2-(3,5-dimethylphenoxy)ethyl-methylamino]-(ethylamino)methylidene]amino]butanamide is CCN/C(=N\CCCC(=O)NC1CC1)N(C)CCOc1cc(C)cc(C)c1.
What is the InChIKey of N-cyclopropyl-4-[[[2-(3,5-dimethylphenoxy)ethyl-methylamino]-(ethylamino)methylidene]amino]butanamide?
The InChIKey is JULIJALWHYNJIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O2/c1-5-22-21(23-10-6-7-20(26)24-18-8-9-18)25(4)11-12-27-19-14-16(2)13-17(3)15-19/h13-15,18H,5-12H2,1-4H3,(H,22,23)(H,24,26).
What are the key properties of N-cyclopropyl-4-[[[2-(3,5-dimethylphenoxy)ethyl-methylamino]-(ethylamino)methylidene]amino]butanamide?
N-cyclopropyl-4-[[[2-(3,5-dimethylphenoxy)ethyl-methylamino]-(ethylamino)methylidene]amino]butanamide has a molecular weight of 374.53 g/mol, XLogP of 2.64, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-4-[[[2-(3,5-dimethylphenoxy)ethyl-methylamino]-(ethylamino)methylidene]amino]butanamide is sourced from PubChem (CID 111419125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).