2-[[(3-benzylpyrrolidin-1-yl)-(butylamino)methylidene]amino]-N,N-dimethylacetamide

C20H32N4O — CID 111724775

IUPAC2-[[(3-benzylpyrrolidin-1-yl)-(butylamino)methylidene]amino]-N,N-dimethylacetamide
SMILESCCCCN/C(=N\CC(=O)N(C)C)N1CCC(Cc2ccccc2)C1
InChIInChI=1S/C20H32N4O/c1-4-5-12-21-20(22-15-19(25)23(2)3)24-13-11-18(16-24)14-17-9-7-6-8-10-17/h6-10,18H,4-5,11-16H2,1-3H3,(H,21,22)
InChIKeyMQAZLGLYDQSTLK-UHFFFAOYSA-N
MW344.50 g/mol
LogP2.38
Rot. Bonds7

About 2-[[(3-benzylpyrrolidin-1-yl)-(butylamino)methylidene]amino]-N,N-dimethylacetamide

2-[[(3-benzylpyrrolidin-1-yl)-(butylamino)methylidene]amino]-N,N-dimethylacetamide (PubChem CID 111724775) has the molecular formula C20H32N4O and a molecular weight of 344.50 g/mol. Its IUPAC name is 2-[[(3-benzylpyrrolidin-1-yl)-(butylamino)methylidene]amino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[(3-benzylpyrrolidin-1-yl)-(butylamino)methylidene]amino]-N,N-dimethylacetamide
PubChem CID111724775
Molecular FormulaC20H32N4O
Molecular Weight344.50 g/mol
Exact Mass344.26
IUPAC Name2-[[(3-benzylpyrrolidin-1-yl)-(butylamino)methylidene]amino]-N,N-dimethylacetamide
SMILESCCCCN/C(=N\CC(=O)N(C)C)N1CCC(Cc2ccccc2)C1
InChIInChI=1S/C20H32N4O/c1-4-5-12-21-20(22-15-19(25)23(2)3)24-13-11-18(16-24)14-17-9-7-6-8-10-17/h6-10,18H,4-5,11-16H2,1-3H3,(H,21,22)
InChIKeyMQAZLGLYDQSTLK-UHFFFAOYSA-N
XLogP2.38
TPSA47.94 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.50
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

2-[[(3-benzylpyrrolidin-1-yl)-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110039840
N,N-dimethyl-2-[[[3-(phenylmethoxymethyl)pyrrolidin-1-yl]-(propylamino)methylidene]amino]acetamide;hydroiodide
CID 110038630
2-[[(3-ethoxypropylamino)-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111525601
2-[[[3-(ethoxymethyl)pyrrolidin-1-yl]-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110042468
2-[[ethylamino-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111527002
2-[[butylamino-(3,4-dimethylpiperidin-1-yl)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110049425
2-[[butylamino-[3-(2-chlorophenoxy)pyrrolidin-1-yl]methylidene]amino]-N,N-dimethylacetamide
CID 110048837
2-[[(3-benzylpyrrolidin-1-yl)-(3,4-dihydro-2H-chromen-4-ylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110039832
N,N-dimethyl-2-[[(2-morpholin-4-ylethylamino)-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]methylidene]amino]acetamide
CID 110038625
2-[1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-phenylethyl)carbamimidoyl]piperidin-4-yl]-N-methylacetamide
CID 110044089
2-[[ethylamino-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111749654
3-benzyl-N'-[3-(dimethylamino)propyl]-N-ethylpyrrolidine-1-carboximidamide;hydroiodide
CID 111725232

Frequently Asked Questions

What is the IUPAC name of 2-[[(3-benzylpyrrolidin-1-yl)-(butylamino)methylidene]amino]-N,N-dimethylacetamide?
The IUPAC name of 2-[[(3-benzylpyrrolidin-1-yl)-(butylamino)methylidene]amino]-N,N-dimethylacetamide (CID 111724775) is 2-[[(3-benzylpyrrolidin-1-yl)-(butylamino)methylidene]amino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[(3-benzylpyrrolidin-1-yl)-(butylamino)methylidene]amino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[(3-benzylpyrrolidin-1-yl)-(butylamino)methylidene]amino]-N,N-dimethylacetamide is CCCCN/C(=N\CC(=O)N(C)C)N1CCC(Cc2ccccc2)C1.
What is the InChIKey of 2-[[(3-benzylpyrrolidin-1-yl)-(butylamino)methylidene]amino]-N,N-dimethylacetamide?
The InChIKey is MQAZLGLYDQSTLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O/c1-4-5-12-21-20(22-15-19(25)23(2)3)24-13-11-18(16-24)14-17-9-7-6-8-10-17/h6-10,18H,4-5,11-16H2,1-3H3,(H,21,22).
What are the key properties of 2-[[(3-benzylpyrrolidin-1-yl)-(butylamino)methylidene]amino]-N,N-dimethylacetamide?
2-[[(3-benzylpyrrolidin-1-yl)-(butylamino)methylidene]amino]-N,N-dimethylacetamide has a molecular weight of 344.50 g/mol, XLogP of 2.38, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3-benzylpyrrolidin-1-yl)-(butylamino)methylidene]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 111724775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).