1-[[[[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide

C23H34N4O3 — CID 111570973

IUPAC1-[[[[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide
SMILESCCN/C(=N\CC1(C(=O)N(C)C)CCCC1)NCC1(c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C23H34N4O3/c1-4-24-21(26-15-23(9-5-6-10-23)20(28)27(2)3)25-14-22(11-12-22)17-7-8-18-19(13-17)30-16-29-18/h7-8,13H,4-6,9-12,14-16H2,1-3H3,(H2,24,25,26)
InChIKeyCTXMSOHZGUVOOI-UHFFFAOYSA-N
MW414.55 g/mol
LogP2.65
Rot. Bonds7

About 1-[[[[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide

1-[[[[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide (PubChem CID 111570973) has the molecular formula C23H34N4O3 and a molecular weight of 414.55 g/mol. Its IUPAC name is 1-[[[[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide.

Molecular Properties

Compound Name1-[[[[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide
PubChem CID111570973
Molecular FormulaC23H34N4O3
Molecular Weight414.55 g/mol
Exact Mass414.26
IUPAC Name1-[[[[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide
SMILESCCN/C(=N\CC1(C(=O)N(C)C)CCCC1)NCC1(c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C23H34N4O3/c1-4-24-21(26-15-23(9-5-6-10-23)20(28)27(2)3)25-14-22(11-12-22)17-7-8-18-19(13-17)30-16-29-18/h7-8,13H,4-6,9-12,14-16H2,1-3H3,(H2,24,25,26)
InChIKeyCTXMSOHZGUVOOI-UHFFFAOYSA-N
XLogP2.65
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.55
LogP ≤ 52.65
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'}

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Related Compounds

1-[[[ethylamino-[[1-(4-fluorophenyl)cyclopropyl]methylamino]methylidene]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide
CID 111570935
1-[[[N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide
CID 111570448
1-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-3-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine
CID 111929693
1-[[[N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-ethylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide
CID 111572041
1-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-3-ethyl-2-(2-hydroxy-2-phenylpropyl)guanidine;hydroiodide
CID 109418163
2-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-1-ethyl-3-(2-methoxyethyl)guanidine;hydroiodide
CID 110941369
1-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-3-ethyl-2-(2-methoxy-2-methylpropyl)guanidine;hydroiodide
CID 111608436
2-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-1-ethyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111627875
1-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-3-ethyl-2-[(5-ethylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111957688
2-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methylcarbamoylamino]-N-ethylpropanamide
CID 71886526
2-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-1-ethyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 111178605
1-[[[butylamino(ethylamino)methylidene]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide
CID 111571749

Frequently Asked Questions

What is the IUPAC name of 1-[[[[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide?
The IUPAC name of 1-[[[[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide (CID 111570973) is 1-[[[[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide.
What is the SMILES notation for 1-[[[[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide?
The canonical SMILES for 1-[[[[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide is CCN/C(=N\CC1(C(=O)N(C)C)CCCC1)NCC1(c2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 1-[[[[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide?
The InChIKey is CTXMSOHZGUVOOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N4O3/c1-4-24-21(26-15-23(9-5-6-10-23)20(28)27(2)3)25-14-22(11-12-22)17-7-8-18-19(13-17)30-16-29-18/h7-8,13H,4-6,9-12,14-16H2,1-3H3,(H2,24,25,26).
What are the key properties of 1-[[[[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide?
1-[[[[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide has a molecular weight of 414.55 g/mol, XLogP of 2.65, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[[[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methylamino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide is sourced from PubChem (CID 111570973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).