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

C17H33N5O2 — CID 110044119

IUPAC2-[1-[N-butan-2-yl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]piperidin-4-yl]-N-methylacetamide
SMILESCCC(C)N/C(=N\CC(=O)N(C)C)N1CCC(CC(=O)NC)CC1
InChIInChI=1S/C17H33N5O2/c1-6-13(2)20-17(19-12-16(24)21(4)5)22-9-7-14(8-10-22)11-15(23)18-3/h13-14H,6-12H2,1-5H3,(H,18,23)(H,19,20)
InChIKeyYNDYMVJNBUYFAW-UHFFFAOYSA-N
MW339.48 g/mol
LogP0.67
Rot. Bonds6

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

2-[1-[N-butan-2-yl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]piperidin-4-yl]-N-methylacetamide (PubChem CID 110044119) has the molecular formula C17H33N5O2 and a molecular weight of 339.48 g/mol. Its IUPAC name is 2-[1-[N-butan-2-yl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]piperidin-4-yl]-N-methylacetamide.

Molecular Properties

Compound Name2-[1-[N-butan-2-yl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]piperidin-4-yl]-N-methylacetamide
PubChem CID110044119
Molecular FormulaC17H33N5O2
Molecular Weight339.48 g/mol
Exact Mass339.26
IUPAC Name2-[1-[N-butan-2-yl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]piperidin-4-yl]-N-methylacetamide
SMILESCCC(C)N/C(=N\CC(=O)N(C)C)N1CCC(CC(=O)NC)CC1
InChIInChI=1S/C17H33N5O2/c1-6-13(2)20-17(19-12-16(24)21(4)5)22-9-7-14(8-10-22)11-15(23)18-3/h13-14H,6-12H2,1-5H3,(H,18,23)(H,19,20)
InChIKeyYNDYMVJNBUYFAW-UHFFFAOYSA-N
XLogP0.67
TPSA77.04 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.48
LogP ≤ 50.67
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

2-[1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-phenylethyl)carbamimidoyl]piperidin-4-yl]-N-methylacetamide
CID 110044089
2-[[(butan-2-ylamino)-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110037506
2-[[(butan-2-ylamino)-(4-pyridin-2-ylpiperazin-1-yl)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110037524
2-[[(butan-2-ylamino)-(cyclopropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 119115450
2-[[ethylamino-(3-pentan-3-ylpyrrolidin-1-yl)methylidene]amino]-N,N-dimethylacetamide
CID 111744031
N,N-dimethyl-2-[[(2-methylpropylamino)-[3-(2-methylpropyl)pyrrolidin-1-yl]methylidene]amino]acetamide;hydroiodide
CID 110041385
2-[[(butan-2-ylamino)-[2-(1-methylpyrazol-4-yl)morpholin-4-yl]methylidene]amino]-N,N-dimethylacetamide
CID 110044245
2-[1-[(2S)-2-amino-4-methylpentanoyl]piperidin-4-yl]-N-methylacetamide;hydrochloride
CID 119798033
N,N-dimethyl-2-[[(2-methylprop-2-enylamino)-[3-(2-methylpropyl)pyrrolidin-1-yl]methylidene]amino]acetamide
CID 111734965
ethyl 4-[N-(cyclohexylmethyl)-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 110037408
2-[[(cyclohexylmethylamino)-pyrrolidin-1-ylmethylidene]amino]-N,N-dimethylacetamide
CID 111493030
2-[1-[methyl-[3-(methylamino)-3-oxopropyl]carbamoyl]piperidin-4-yl]acetic acid
CID 106917160

Frequently Asked Questions

What is the IUPAC name of 2-[1-[N-butan-2-yl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]piperidin-4-yl]-N-methylacetamide?
The IUPAC name of 2-[1-[N-butan-2-yl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]piperidin-4-yl]-N-methylacetamide (CID 110044119) is 2-[1-[N-butan-2-yl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]piperidin-4-yl]-N-methylacetamide.
What is the SMILES notation for 2-[1-[N-butan-2-yl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]piperidin-4-yl]-N-methylacetamide?
The canonical SMILES for 2-[1-[N-butan-2-yl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]piperidin-4-yl]-N-methylacetamide is CCC(C)N/C(=N\CC(=O)N(C)C)N1CCC(CC(=O)NC)CC1.
What is the InChIKey of 2-[1-[N-butan-2-yl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]piperidin-4-yl]-N-methylacetamide?
The InChIKey is YNDYMVJNBUYFAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33N5O2/c1-6-13(2)20-17(19-12-16(24)21(4)5)22-9-7-14(8-10-22)11-15(23)18-3/h13-14H,6-12H2,1-5H3,(H,18,23)(H,19,20).
What are the key properties of 2-[1-[N-butan-2-yl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]piperidin-4-yl]-N-methylacetamide?
2-[1-[N-butan-2-yl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]piperidin-4-yl]-N-methylacetamide has a molecular weight of 339.48 g/mol, XLogP of 0.67, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[N-butan-2-yl-N'-[2-(dimethylamino)-2-oxoethyl]carbamimidoyl]piperidin-4-yl]-N-methylacetamide is sourced from PubChem (CID 110044119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).