2-[4-[[[amino-(propan-2-ylamino)methylidene]amino]methyl]piperidin-1-yl]-N-tert-butylacetamide

C16H33N5O — CID 111859795

IUPAC2-[4-[[[amino-(propan-2-ylamino)methylidene]amino]methyl]piperidin-1-yl]-N-tert-butylacetamide
SMILESCC(C)N/C(N)=N/CC1CCN(CC(=O)NC(C)(C)C)CC1
InChIInChI=1S/C16H33N5O/c1-12(2)19-15(17)18-10-13-6-8-21(9-7-13)11-14(22)20-16(3,4)5/h12-13H,6-11H2,1-5H3,(H,20,22)(H3,17,18,19)
InChIKeyIPUBUAKOHONPBW-UHFFFAOYSA-N
MW311.47 g/mol
LogP0.93
Rot. Bonds5

About 2-[4-[[[amino-(propan-2-ylamino)methylidene]amino]methyl]piperidin-1-yl]-N-tert-butylacetamide

2-[4-[[[amino-(propan-2-ylamino)methylidene]amino]methyl]piperidin-1-yl]-N-tert-butylacetamide (PubChem CID 111859795) has the molecular formula C16H33N5O and a molecular weight of 311.47 g/mol. Its IUPAC name is 2-[4-[[[amino-(propan-2-ylamino)methylidene]amino]methyl]piperidin-1-yl]-N-tert-butylacetamide.

Molecular Properties

Compound Name2-[4-[[[amino-(propan-2-ylamino)methylidene]amino]methyl]piperidin-1-yl]-N-tert-butylacetamide
PubChem CID111859795
Molecular FormulaC16H33N5O
Molecular Weight311.47 g/mol
Exact Mass311.27
IUPAC Name2-[4-[[[amino-(propan-2-ylamino)methylidene]amino]methyl]piperidin-1-yl]-N-tert-butylacetamide
SMILESCC(C)N/C(N)=N/CC1CCN(CC(=O)NC(C)(C)C)CC1
InChIInChI=1S/C16H33N5O/c1-12(2)19-15(17)18-10-13-6-8-21(9-7-13)11-14(22)20-16(3,4)5/h12-13H,6-11H2,1-5H3,(H,20,22)(H3,17,18,19)
InChIKeyIPUBUAKOHONPBW-UHFFFAOYSA-N
XLogP0.93
TPSA82.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.47
LogP ≤ 50.93
H-Bond Donors ≤ 53
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-[4-[[[amino-(3-methylbutylamino)methylidene]amino]methyl]piperidin-1-yl]-N-tert-butylacetamide;hydroiodide
CID 111859766
2-[4-[[[amino(propylamino)methylidene]amino]methyl]piperidin-1-yl]-N-tert-butylacetamide;hydroiodide
CID 111859814
2-[4-[[[amino(piperidin-1-yl)methylidene]amino]methyl]piperidin-1-yl]-N-tert-butylacetamide
CID 111859823
2-(4-aminopiperidin-1-yl)-N-tert-butylacetamide;dihydrochloride
CID 56773517
N-tert-butyl-2-[4-[(2-methylpropylamino)methyl]piperidin-1-yl]acetamide
CID 63848272
2-[(3S)-3-aminopyrrolidin-1-yl]-N-tert-butylacetamide
CID 81492142
2-[4-(2-hydroxyethyl)piperidin-1-yl]-N-propan-2-ylacetamide
CID 121200085
2-(azepan-1-yl)-N-tert-butylacetamide
CID 18877375
2-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-1-propan-2-ylguanidine
CID 111808286
2-[[2-(4-aminopiperidin-1-yl)acetyl]amino]propanamide
CID 79333210
N-tert-butyl-2-(4-cyclopentylpiperazin-1-yl)acetamide
CID 121184695
2-[3-(aminomethyl)piperidin-1-yl]-N-tert-butylacetamide
CID 43186946

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[[amino-(propan-2-ylamino)methylidene]amino]methyl]piperidin-1-yl]-N-tert-butylacetamide?
The IUPAC name of 2-[4-[[[amino-(propan-2-ylamino)methylidene]amino]methyl]piperidin-1-yl]-N-tert-butylacetamide (CID 111859795) is 2-[4-[[[amino-(propan-2-ylamino)methylidene]amino]methyl]piperidin-1-yl]-N-tert-butylacetamide.
What is the SMILES notation for 2-[4-[[[amino-(propan-2-ylamino)methylidene]amino]methyl]piperidin-1-yl]-N-tert-butylacetamide?
The canonical SMILES for 2-[4-[[[amino-(propan-2-ylamino)methylidene]amino]methyl]piperidin-1-yl]-N-tert-butylacetamide is CC(C)N/C(N)=N/CC1CCN(CC(=O)NC(C)(C)C)CC1.
What is the InChIKey of 2-[4-[[[amino-(propan-2-ylamino)methylidene]amino]methyl]piperidin-1-yl]-N-tert-butylacetamide?
The InChIKey is IPUBUAKOHONPBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H33N5O/c1-12(2)19-15(17)18-10-13-6-8-21(9-7-13)11-14(22)20-16(3,4)5/h12-13H,6-11H2,1-5H3,(H,20,22)(H3,17,18,19).
What are the key properties of 2-[4-[[[amino-(propan-2-ylamino)methylidene]amino]methyl]piperidin-1-yl]-N-tert-butylacetamide?
2-[4-[[[amino-(propan-2-ylamino)methylidene]amino]methyl]piperidin-1-yl]-N-tert-butylacetamide has a molecular weight of 311.47 g/mol, XLogP of 0.93, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[[amino-(propan-2-ylamino)methylidene]amino]methyl]piperidin-1-yl]-N-tert-butylacetamide is sourced from PubChem (CID 111859795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).