1-[[[ethylamino-[[1-(2-phenylethyl)pyrrolidin-3-yl]methylamino]methylidene]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide

C25H41N5O — CID 111570239

IUPAC1-[[[ethylamino-[[1-(2-phenylethyl)pyrrolidin-3-yl]methylamino]methylidene]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide
SMILESCCN/C(=N\CC1(C(=O)N(C)C)CCCC1)NCC1CCN(CCc2ccccc2)C1
InChIInChI=1S/C25H41N5O/c1-4-26-24(28-20-25(14-8-9-15-25)23(31)29(2)3)27-18-22-13-17-30(19-22)16-12-21-10-6-5-7-11-21/h5-7,10-11,22H,4,8-9,12-20H2,1-3H3,(H2,26,27,28)
InChIKeyXZVCXOLTIGWYCT-UHFFFAOYSA-N
MW427.64 g/mol
LogP2.75
Rot. Bonds9

About 1-[[[ethylamino-[[1-(2-phenylethyl)pyrrolidin-3-yl]methylamino]methylidene]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide

1-[[[ethylamino-[[1-(2-phenylethyl)pyrrolidin-3-yl]methylamino]methylidene]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide (PubChem CID 111570239) has the molecular formula C25H41N5O and a molecular weight of 427.64 g/mol. Its IUPAC name is 1-[[[ethylamino-[[1-(2-phenylethyl)pyrrolidin-3-yl]methylamino]methylidene]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide.

Molecular Properties

Compound Name1-[[[ethylamino-[[1-(2-phenylethyl)pyrrolidin-3-yl]methylamino]methylidene]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide
PubChem CID111570239
Molecular FormulaC25H41N5O
Molecular Weight427.64 g/mol
Exact Mass427.33
IUPAC Name1-[[[ethylamino-[[1-(2-phenylethyl)pyrrolidin-3-yl]methylamino]methylidene]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide
SMILESCCN/C(=N\CC1(C(=O)N(C)C)CCCC1)NCC1CCN(CCc2ccccc2)C1
InChIInChI=1S/C25H41N5O/c1-4-26-24(28-20-25(14-8-9-15-25)23(31)29(2)3)27-18-22-13-17-30(19-22)16-12-21-10-6-5-7-11-21/h5-7,10-11,22H,4,8-9,12-20H2,1-3H3,(H2,26,27,28)
InChIKeyXZVCXOLTIGWYCT-UHFFFAOYSA-N
XLogP2.75
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.64
LogP ≤ 52.75
H-Bond Donors ≤ 52
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

4-[[[ethylamino-[[1-(2-phenylethyl)pyrrolidin-3-yl]methylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111874482
1-[[[ethylamino-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methylamino]methylidene]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide
CID 111571681
1-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)-3-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 111929374
1-[[[[(1-benzylpiperidin-4-yl)amino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide
CID 111571054
N-tert-butyl-2-[[ethylamino-[[1-(2-phenylethyl)pyrrolidin-3-yl]methylamino]methylidene]amino]acetamide
CID 111383822
1-[[[ethylamino-[(1-methylpyrrolidin-2-yl)methylamino]methylidene]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide
CID 111572233
1-ethyl-2-[(3-methylthiophen-2-yl)methyl]-3-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]guanidine
CID 111893443
2-benzyl-1-ethyl-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 110952451
1-ethyl-3-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111014139
1-[[[ethylamino-[4-(3-methylpiperidin-1-yl)butylamino]methylidene]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide
CID 111571385
1-[[[ethylamino-(2-phenoxyethylamino)methylidene]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide
CID 111571655
1-tert-butyl-2-methyl-3-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]guanidine
CID 110965109

Frequently Asked Questions

What is the IUPAC name of 1-[[[ethylamino-[[1-(2-phenylethyl)pyrrolidin-3-yl]methylamino]methylidene]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide?
The IUPAC name of 1-[[[ethylamino-[[1-(2-phenylethyl)pyrrolidin-3-yl]methylamino]methylidene]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide (CID 111570239) is 1-[[[ethylamino-[[1-(2-phenylethyl)pyrrolidin-3-yl]methylamino]methylidene]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide.
What is the SMILES notation for 1-[[[ethylamino-[[1-(2-phenylethyl)pyrrolidin-3-yl]methylamino]methylidene]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide?
The canonical SMILES for 1-[[[ethylamino-[[1-(2-phenylethyl)pyrrolidin-3-yl]methylamino]methylidene]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide is CCN/C(=N\CC1(C(=O)N(C)C)CCCC1)NCC1CCN(CCc2ccccc2)C1.
What is the InChIKey of 1-[[[ethylamino-[[1-(2-phenylethyl)pyrrolidin-3-yl]methylamino]methylidene]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide?
The InChIKey is XZVCXOLTIGWYCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H41N5O/c1-4-26-24(28-20-25(14-8-9-15-25)23(31)29(2)3)27-18-22-13-17-30(19-22)16-12-21-10-6-5-7-11-21/h5-7,10-11,22H,4,8-9,12-20H2,1-3H3,(H2,26,27,28).
What are the key properties of 1-[[[ethylamino-[[1-(2-phenylethyl)pyrrolidin-3-yl]methylamino]methylidene]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide?
1-[[[ethylamino-[[1-(2-phenylethyl)pyrrolidin-3-yl]methylamino]methylidene]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide has a molecular weight of 427.64 g/mol, XLogP of 2.75, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[[ethylamino-[[1-(2-phenylethyl)pyrrolidin-3-yl]methylamino]methylidene]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide is sourced from PubChem (CID 111570239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).