2-[4-[[[amino-(3-methylbutylamino)methylidene]amino]methyl]piperidin-1-yl]-N-tert-butylacetamide;hydroiodide

C18H38IN5O — CID 111859766

IUPAC2-[4-[[[amino-(3-methylbutylamino)methylidene]amino]methyl]piperidin-1-yl]-N-tert-butylacetamide;hydroiodide
SMILESCC(C)CCN/C(N)=N/CC1CCN(CC(=O)NC(C)(C)C)CC1.I
InChIInChI=1S/C18H37N5O.HI/c1-14(2)6-9-20-17(19)21-12-15-7-10-23(11-8-15)13-16(24)22-18(3,4)5;/h14-15H,6-13H2,1-5H3,(H,22,24)(H3,19,20,21);1H
InChIKeyBZJOYBLLQASEAF-UHFFFAOYSA-N
MW467.44 g/mol
LogP2.18
Rot. Bonds7

About 2-[4-[[[amino-(3-methylbutylamino)methylidene]amino]methyl]piperidin-1-yl]-N-tert-butylacetamide;hydroiodide

2-[4-[[[amino-(3-methylbutylamino)methylidene]amino]methyl]piperidin-1-yl]-N-tert-butylacetamide;hydroiodide (PubChem CID 111859766) has the molecular formula C18H38IN5O and a molecular weight of 467.44 g/mol. Its IUPAC name is 2-[4-[[[amino-(3-methylbutylamino)methylidene]amino]methyl]piperidin-1-yl]-N-tert-butylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[4-[[[amino-(3-methylbutylamino)methylidene]amino]methyl]piperidin-1-yl]-N-tert-butylacetamide;hydroiodide
PubChem CID111859766
Molecular FormulaC18H38IN5O
Molecular Weight467.44 g/mol
Exact Mass467.21
IUPAC Name2-[4-[[[amino-(3-methylbutylamino)methylidene]amino]methyl]piperidin-1-yl]-N-tert-butylacetamide;hydroiodide
SMILESCC(C)CCN/C(N)=N/CC1CCN(CC(=O)NC(C)(C)C)CC1.I
InChIInChI=1S/C18H37N5O.HI/c1-14(2)6-9-20-17(19)21-12-15-7-10-23(11-8-15)13-16(24)22-18(3,4)5;/h14-15H,6-13H2,1-5H3,(H,22,24)(H3,19,20,21);1H
InChIKeyBZJOYBLLQASEAF-UHFFFAOYSA-N
XLogP2.18
TPSA82.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.44
LogP ≤ 52.18
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-[4-[[[amino(propylamino)methylidene]amino]methyl]piperidin-1-yl]-N-tert-butylacetamide;hydroiodide
CID 111859814
2-[4-[[[amino-(propan-2-ylamino)methylidene]amino]methyl]piperidin-1-yl]-N-tert-butylacetamide
CID 111859795
1-(3-methylbutyl)-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 111065403
2-[(1-ethylpyrrolidin-3-yl)methyl]-1-(3-methylbutyl)guanidine
CID 111065504
2-[4-[[[amino(piperidin-1-yl)methylidene]amino]methyl]piperidin-1-yl]-N-tert-butylacetamide
CID 111859823
1-(3-methylbutyl)-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine
CID 111810844
N-tert-butyl-2-[4-[(2-methylpropylamino)methyl]piperidin-1-yl]acetamide
CID 63848272
2-(4-aminopiperidin-1-yl)-N-tert-butylacetamide;dihydrochloride
CID 56773517
1-(2-amino-2-oxoethyl)-N-(3-methylbutyl)piperidine-4-carboxamide
CID 16909145
2-[(3S)-3-aminopyrrolidin-1-yl]-N-tert-butylacetamide
CID 81492142
1-tert-butyl-2-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111081762
2-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-1-(3-methylbutyl)guanidine;hydroiodide
CID 111076705

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[[amino-(3-methylbutylamino)methylidene]amino]methyl]piperidin-1-yl]-N-tert-butylacetamide;hydroiodide?
The IUPAC name of 2-[4-[[[amino-(3-methylbutylamino)methylidene]amino]methyl]piperidin-1-yl]-N-tert-butylacetamide;hydroiodide (CID 111859766) is 2-[4-[[[amino-(3-methylbutylamino)methylidene]amino]methyl]piperidin-1-yl]-N-tert-butylacetamide;hydroiodide.
What is the SMILES notation for 2-[4-[[[amino-(3-methylbutylamino)methylidene]amino]methyl]piperidin-1-yl]-N-tert-butylacetamide;hydroiodide?
The canonical SMILES for 2-[4-[[[amino-(3-methylbutylamino)methylidene]amino]methyl]piperidin-1-yl]-N-tert-butylacetamide;hydroiodide is CC(C)CCN/C(N)=N/CC1CCN(CC(=O)NC(C)(C)C)CC1.I.
What is the InChIKey of 2-[4-[[[amino-(3-methylbutylamino)methylidene]amino]methyl]piperidin-1-yl]-N-tert-butylacetamide;hydroiodide?
The InChIKey is BZJOYBLLQASEAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H37N5O.HI/c1-14(2)6-9-20-17(19)21-12-15-7-10-23(11-8-15)13-16(24)22-18(3,4)5;/h14-15H,6-13H2,1-5H3,(H,22,24)(H3,19,20,21);1H.
What are the key properties of 2-[4-[[[amino-(3-methylbutylamino)methylidene]amino]methyl]piperidin-1-yl]-N-tert-butylacetamide;hydroiodide?
2-[4-[[[amino-(3-methylbutylamino)methylidene]amino]methyl]piperidin-1-yl]-N-tert-butylacetamide;hydroiodide has a molecular weight of 467.44 g/mol, XLogP of 2.18, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[[amino-(3-methylbutylamino)methylidene]amino]methyl]piperidin-1-yl]-N-tert-butylacetamide;hydroiodide is sourced from PubChem (CID 111859766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).