1-[4-[[3-(aminomethyl)-2-ethyl-6-methyl-5-(methyliminomethyl)-4-pyridinyl]amino]piperidin-1-yl]-3,3-dimethylbutan-1-one

C22H37N5O — CID 143430167

IUPAC1-[4-[[3-(aminomethyl)-2-ethyl-6-methyl-5-(methyliminomethyl)-4-pyridinyl]amino]piperidin-1-yl]-3,3-dimethylbutan-1-one
SMILESCCc1nc(C)c(/C=N/C)c(NC2CCN(C(=O)CC(C)(C)C)CC2)c1CN
InChIInChI=1S/C22H37N5O/c1-7-19-17(13-23)21(18(14-24-6)15(2)25-19)26-16-8-10-27(11-9-16)20(28)12-22(3,4)5/h14,16H,7-13,23H2,1-6H3,(H,25,26)/b24-14+
InChIKeyWNROKHDXKLVTIY-ZVHZXABRSA-N
MW387.57 g/mol
LogP3.30
Rot. Bonds6

About 1-[4-[[3-(aminomethyl)-2-ethyl-6-methyl-5-(methyliminomethyl)-4-pyridinyl]amino]piperidin-1-yl]-3,3-dimethylbutan-1-one

1-[4-[[3-(aminomethyl)-2-ethyl-6-methyl-5-(methyliminomethyl)-4-pyridinyl]amino]piperidin-1-yl]-3,3-dimethylbutan-1-one (PubChem CID 143430167) has the molecular formula C22H37N5O and a molecular weight of 387.57 g/mol. Its IUPAC name is 1-[4-[[3-(aminomethyl)-2-ethyl-6-methyl-5-(methyliminomethyl)-4-pyridinyl]amino]piperidin-1-yl]-3,3-dimethylbutan-1-one.

Molecular Properties

Compound Name1-[4-[[3-(aminomethyl)-2-ethyl-6-methyl-5-(methyliminomethyl)-4-pyridinyl]amino]piperidin-1-yl]-3,3-dimethylbutan-1-one
PubChem CID143430167
Molecular FormulaC22H37N5O
Molecular Weight387.57 g/mol
Exact Mass387.30
IUPAC Name1-[4-[[3-(aminomethyl)-2-ethyl-6-methyl-5-(methyliminomethyl)-4-pyridinyl]amino]piperidin-1-yl]-3,3-dimethylbutan-1-one
SMILESCCc1nc(C)c(/C=N/C)c(NC2CCN(C(=O)CC(C)(C)C)CC2)c1CN
InChIInChI=1S/C22H37N5O/c1-7-19-17(13-23)21(18(14-24-6)15(2)25-19)26-16-8-10-27(11-9-16)20(28)12-22(3,4)5/h14,16H,7-13,23H2,1-6H3,(H,25,26)/b24-14+
InChIKeyWNROKHDXKLVTIY-ZVHZXABRSA-N
XLogP3.30
TPSA83.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.57
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

6-[[1-(3,3-dimethylbutanoyl)piperidin-4-yl]amino]pyridine-2-carboxamide
CID 173112160
3,3-dimethyl-1-[4-[(2-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]piperidin-1-yl]butan-1-one
CID 167832774
1-(4-aminopiperazin-1-yl)-3,3-dimethylbutan-1-one
CID 144808257
1-(4-ethylpiperidin-1-yl)-3,3-dimethylbutan-1-one
CID 70906866
1-[4-[[2-(dimethylamino)-1,3-thiazol-4-yl]methylamino]piperidin-1-yl]-3,3-dimethylbutan-1-one
CID 71921285
3,3-dimethyl-1-[4-[[(1R)-1-pyridin-4-ylpropyl]amino]piperidin-1-yl]butan-1-one
CID 97322867
N-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-3-methylbutanamide
CID 110822230
N-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]cyclohexanecarboxamide
CID 110822231
1-[4-(4-aminophenyl)piperazin-1-yl]-3,3-dimethylbutan-1-one
CID 43461583
ethyl 4-(3,3-dimethylbutanoylamino)piperidine-1-carboxylate
CID 110756025
4-(2-ethyl-6-methylanilino)piperidine-1-carboxamide
CID 54862221
1-(4-acetyl-1,4-diazepan-1-yl)-3,3-dimethylbutan-1-one
CID 110738741

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[3-(aminomethyl)-2-ethyl-6-methyl-5-(methyliminomethyl)-4-pyridinyl]amino]piperidin-1-yl]-3,3-dimethylbutan-1-one?
The IUPAC name of 1-[4-[[3-(aminomethyl)-2-ethyl-6-methyl-5-(methyliminomethyl)-4-pyridinyl]amino]piperidin-1-yl]-3,3-dimethylbutan-1-one (CID 143430167) is 1-[4-[[3-(aminomethyl)-2-ethyl-6-methyl-5-(methyliminomethyl)-4-pyridinyl]amino]piperidin-1-yl]-3,3-dimethylbutan-1-one.
What is the SMILES notation for 1-[4-[[3-(aminomethyl)-2-ethyl-6-methyl-5-(methyliminomethyl)-4-pyridinyl]amino]piperidin-1-yl]-3,3-dimethylbutan-1-one?
The canonical SMILES for 1-[4-[[3-(aminomethyl)-2-ethyl-6-methyl-5-(methyliminomethyl)-4-pyridinyl]amino]piperidin-1-yl]-3,3-dimethylbutan-1-one is CCc1nc(C)c(/C=N/C)c(NC2CCN(C(=O)CC(C)(C)C)CC2)c1CN.
What is the InChIKey of 1-[4-[[3-(aminomethyl)-2-ethyl-6-methyl-5-(methyliminomethyl)-4-pyridinyl]amino]piperidin-1-yl]-3,3-dimethylbutan-1-one?
The InChIKey is WNROKHDXKLVTIY-ZVHZXABRSA-N. The full InChI is InChI=1S/C22H37N5O/c1-7-19-17(13-23)21(18(14-24-6)15(2)25-19)26-16-8-10-27(11-9-16)20(28)12-22(3,4)5/h14,16H,7-13,23H2,1-6H3,(H,25,26)/b24-14+.
What are the key properties of 1-[4-[[3-(aminomethyl)-2-ethyl-6-methyl-5-(methyliminomethyl)-4-pyridinyl]amino]piperidin-1-yl]-3,3-dimethylbutan-1-one?
1-[4-[[3-(aminomethyl)-2-ethyl-6-methyl-5-(methyliminomethyl)-4-pyridinyl]amino]piperidin-1-yl]-3,3-dimethylbutan-1-one has a molecular weight of 387.57 g/mol, XLogP of 3.30, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[3-(aminomethyl)-2-ethyl-6-methyl-5-(methyliminomethyl)-4-pyridinyl]amino]piperidin-1-yl]-3,3-dimethylbutan-1-one is sourced from PubChem (CID 143430167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).