2-[1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-phenylethyl)carbamimidoyl]piperidin-4-yl]-N-methylacetamide

C21H33N5O2 — CID 110044089

IUPAC2-[1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-phenylethyl)carbamimidoyl]piperidin-4-yl]-N-methylacetamide
SMILESCNC(=O)CC1CCN(/C(=N/CC(=O)N(C)C)NCCc2ccccc2)CC1
InChIInChI=1S/C21H33N5O2/c1-22-19(27)15-18-10-13-26(14-11-18)21(24-16-20(28)25(2)3)23-12-9-17-7-5-4-6-8-17/h4-8,18H,9-16H2,1-3H3,(H,22,27)(H,23,24)
InChIKeyYRHMAHPNXIIPLI-UHFFFAOYSA-N
MW387.53 g/mol
LogP1.11
Rot. Bonds7

About 2-[1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-phenylethyl)carbamimidoyl]piperidin-4-yl]-N-methylacetamide

2-[1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-phenylethyl)carbamimidoyl]piperidin-4-yl]-N-methylacetamide (PubChem CID 110044089) has the molecular formula C21H33N5O2 and a molecular weight of 387.53 g/mol. Its IUPAC name is 2-[1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-phenylethyl)carbamimidoyl]piperidin-4-yl]-N-methylacetamide.

Molecular Properties

Compound Name2-[1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-phenylethyl)carbamimidoyl]piperidin-4-yl]-N-methylacetamide
PubChem CID110044089
Molecular FormulaC21H33N5O2
Molecular Weight387.53 g/mol
Exact Mass387.26
IUPAC Name2-[1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-phenylethyl)carbamimidoyl]piperidin-4-yl]-N-methylacetamide
SMILESCNC(=O)CC1CCN(/C(=N/CC(=O)N(C)C)NCCc2ccccc2)CC1
InChIInChI=1S/C21H33N5O2/c1-22-19(27)15-18-10-13-26(14-11-18)21(24-16-20(28)25(2)3)23-12-9-17-7-5-4-6-8-17/h4-8,18H,9-16H2,1-3H3,(H,22,27)(H,23,24)
InChIKeyYRHMAHPNXIIPLI-UHFFFAOYSA-N
XLogP1.11
TPSA77.04 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.53
LogP ≤ 51.11
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

methyl 1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-phenylethyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111541543
2-[[[3-(ethoxymethyl)pyrrolidin-1-yl]-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110042468
N,N-dimethyl-2-[[[4-(morpholine-4-carbonyl)piperidin-1-yl]-(2-phenylethylamino)methylidene]amino]acetamide
CID 110038043
2-[[(3,5-dimethylpiperidin-1-yl)-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111538827
2-[[(3-benzylpyrrolidin-1-yl)-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110039840
2-[[[4-(furan-2-carbonyl)piperazin-1-yl]-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111539273
2-[[3,4-dihydro-1H-isoquinolin-2-yl-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111492271
2-[[(3-benzylpyrrolidin-1-yl)-(butylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111724775
2-[1-[N-butan-2-yl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]piperidin-4-yl]-N-methylacetamide
CID 110044119
N,N-dimethyl-2-[[(2-phenylethylamino)-(4-thiophen-2-ylpiperazin-1-yl)methylidene]amino]acetamide;hydroiodide
CID 110046572
2-[[(2,2-dimethyl-1,1-dioxo-1,4-thiazinan-4-yl)-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110046361
2-[[(2,2-dimethylthiomorpholin-4-yl)-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110043787

Frequently Asked Questions

What is the IUPAC name of 2-[1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-phenylethyl)carbamimidoyl]piperidin-4-yl]-N-methylacetamide?
The IUPAC name of 2-[1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-phenylethyl)carbamimidoyl]piperidin-4-yl]-N-methylacetamide (CID 110044089) is 2-[1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-phenylethyl)carbamimidoyl]piperidin-4-yl]-N-methylacetamide.
What is the SMILES notation for 2-[1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-phenylethyl)carbamimidoyl]piperidin-4-yl]-N-methylacetamide?
The canonical SMILES for 2-[1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-phenylethyl)carbamimidoyl]piperidin-4-yl]-N-methylacetamide is CNC(=O)CC1CCN(/C(=N/CC(=O)N(C)C)NCCc2ccccc2)CC1.
What is the InChIKey of 2-[1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-phenylethyl)carbamimidoyl]piperidin-4-yl]-N-methylacetamide?
The InChIKey is YRHMAHPNXIIPLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N5O2/c1-22-19(27)15-18-10-13-26(14-11-18)21(24-16-20(28)25(2)3)23-12-9-17-7-5-4-6-8-17/h4-8,18H,9-16H2,1-3H3,(H,22,27)(H,23,24).
What are the key properties of 2-[1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-phenylethyl)carbamimidoyl]piperidin-4-yl]-N-methylacetamide?
2-[1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-phenylethyl)carbamimidoyl]piperidin-4-yl]-N-methylacetamide has a molecular weight of 387.53 g/mol, XLogP of 1.11, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-phenylethyl)carbamimidoyl]piperidin-4-yl]-N-methylacetamide is sourced from PubChem (CID 110044089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).