4-[[[ethylamino-[(3R)-3-hydroxypyrrolidin-1-yl]methylidene]amino]methyl]-N,N-dimethylbenzamide

C17H26N4O2 — CID 111550194

IUPAC4-[[[ethylamino-[(3R)-3-hydroxypyrrolidin-1-yl]methylidene]amino]methyl]-N,N-dimethylbenzamide
SMILESCCN/C(=N\Cc1ccc(C(=O)N(C)C)cc1)N1CC[C@@H](O)C1
InChIInChI=1S/C17H26N4O2/c1-4-18-17(21-10-9-15(22)12-21)19-11-13-5-7-14(8-6-13)16(23)20(2)3/h5-8,15,22H,4,9-12H2,1-3H3,(H,18,19)/t15-/m1/s1
InChIKeyPUCBMBOGPHELBC-OAHLLOKOSA-N
MW318.42 g/mol
LogP0.92
Rot. Bonds4

About 4-[[[ethylamino-[(3R)-3-hydroxypyrrolidin-1-yl]methylidene]amino]methyl]-N,N-dimethylbenzamide

4-[[[ethylamino-[(3R)-3-hydroxypyrrolidin-1-yl]methylidene]amino]methyl]-N,N-dimethylbenzamide (PubChem CID 111550194) has the molecular formula C17H26N4O2 and a molecular weight of 318.42 g/mol. Its IUPAC name is 4-[[[ethylamino-[(3R)-3-hydroxypyrrolidin-1-yl]methylidene]amino]methyl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name4-[[[ethylamino-[(3R)-3-hydroxypyrrolidin-1-yl]methylidene]amino]methyl]-N,N-dimethylbenzamide
PubChem CID111550194
Molecular FormulaC17H26N4O2
Molecular Weight318.42 g/mol
Exact Mass318.21
IUPAC Name4-[[[ethylamino-[(3R)-3-hydroxypyrrolidin-1-yl]methylidene]amino]methyl]-N,N-dimethylbenzamide
SMILESCCN/C(=N\Cc1ccc(C(=O)N(C)C)cc1)N1CC[C@@H](O)C1
InChIInChI=1S/C17H26N4O2/c1-4-18-17(21-10-9-15(22)12-21)19-11-13-5-7-14(8-6-13)16(23)20(2)3/h5-8,15,22H,4,9-12H2,1-3H3,(H,18,19)/t15-/m1/s1
InChIKeyPUCBMBOGPHELBC-OAHLLOKOSA-N
XLogP0.92
TPSA68.17 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 50.92
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

(3R)-N'-[[4-(dimethylamino)phenyl]methyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide;hydroiodide
CID 111550497
(3R)-N'-[(4-chlorophenyl)methyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide
CID 111551016
4-[[[(4-benzylpiperidin-1-yl)-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide
CID 111152426
4-[[[(4-benzylpiperidin-1-yl)-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111152425
4-[[[ethylamino-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]methylidene]amino]methyl]-N,N-dimethylbenzamide
CID 111527523
(3R)-N'-[[4-(azepan-1-ylmethyl)phenyl]methyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide
CID 111551446
(3R)-N-ethyl-3-hydroxy-N'-[[4-(2-methoxyethoxy)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111551439
N-ethyl-3-[[[ethylamino-[(3R)-3-hydroxypyrrolidin-1-yl]methylidene]amino]methyl]benzamide;hydroiodide
CID 111550813
(3R)-N-ethyl-3-hydroxy-N'-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]pyrrolidine-1-carboximidamide
CID 111550930
4-[[[ethylamino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]methyl]-N,N-dimethylbenzamide
CID 111164905
(3R)-N-ethyl-3-hydroxy-N'-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111550603
(3R)-N'-[[2-(dimethylamino)-4-pyridinyl]methyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide
CID 111549862

Frequently Asked Questions

What is the IUPAC name of 4-[[[ethylamino-[(3R)-3-hydroxypyrrolidin-1-yl]methylidene]amino]methyl]-N,N-dimethylbenzamide?
The IUPAC name of 4-[[[ethylamino-[(3R)-3-hydroxypyrrolidin-1-yl]methylidene]amino]methyl]-N,N-dimethylbenzamide (CID 111550194) is 4-[[[ethylamino-[(3R)-3-hydroxypyrrolidin-1-yl]methylidene]amino]methyl]-N,N-dimethylbenzamide.
What is the SMILES notation for 4-[[[ethylamino-[(3R)-3-hydroxypyrrolidin-1-yl]methylidene]amino]methyl]-N,N-dimethylbenzamide?
The canonical SMILES for 4-[[[ethylamino-[(3R)-3-hydroxypyrrolidin-1-yl]methylidene]amino]methyl]-N,N-dimethylbenzamide is CCN/C(=N\Cc1ccc(C(=O)N(C)C)cc1)N1CC[C@@H](O)C1.
What is the InChIKey of 4-[[[ethylamino-[(3R)-3-hydroxypyrrolidin-1-yl]methylidene]amino]methyl]-N,N-dimethylbenzamide?
The InChIKey is PUCBMBOGPHELBC-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H26N4O2/c1-4-18-17(21-10-9-15(22)12-21)19-11-13-5-7-14(8-6-13)16(23)20(2)3/h5-8,15,22H,4,9-12H2,1-3H3,(H,18,19)/t15-/m1/s1.
What are the key properties of 4-[[[ethylamino-[(3R)-3-hydroxypyrrolidin-1-yl]methylidene]amino]methyl]-N,N-dimethylbenzamide?
4-[[[ethylamino-[(3R)-3-hydroxypyrrolidin-1-yl]methylidene]amino]methyl]-N,N-dimethylbenzamide has a molecular weight of 318.42 g/mol, XLogP of 0.92, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[ethylamino-[(3R)-3-hydroxypyrrolidin-1-yl]methylidene]amino]methyl]-N,N-dimethylbenzamide is sourced from PubChem (CID 111550194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).