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

C16H34IN5O — CID 111859814

IUPAC2-[4-[[[amino(propylamino)methylidene]amino]methyl]piperidin-1-yl]-N-tert-butylacetamide;hydroiodide
SMILESCCCN/C(N)=N/CC1CCN(CC(=O)NC(C)(C)C)CC1.I
InChIInChI=1S/C16H33N5O.HI/c1-5-8-18-15(17)19-11-13-6-9-21(10-7-13)12-14(22)20-16(2,3)4;/h13H,5-12H2,1-4H3,(H,20,22)(H3,17,18,19);1H
InChIKeySMGTXJLYDSYRTN-UHFFFAOYSA-N
MW439.39 g/mol
LogP1.55
Rot. Bonds6

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

2-[4-[[[amino(propylamino)methylidene]amino]methyl]piperidin-1-yl]-N-tert-butylacetamide;hydroiodide (PubChem CID 111859814) has the molecular formula C16H34IN5O and a molecular weight of 439.39 g/mol. Its IUPAC name is 2-[4-[[[amino(propylamino)methylidene]amino]methyl]piperidin-1-yl]-N-tert-butylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[4-[[[amino(propylamino)methylidene]amino]methyl]piperidin-1-yl]-N-tert-butylacetamide;hydroiodide
PubChem CID111859814
Molecular FormulaC16H34IN5O
Molecular Weight439.39 g/mol
Exact Mass439.18
IUPAC Name2-[4-[[[amino(propylamino)methylidene]amino]methyl]piperidin-1-yl]-N-tert-butylacetamide;hydroiodide
SMILESCCCN/C(N)=N/CC1CCN(CC(=O)NC(C)(C)C)CC1.I
InChIInChI=1S/C16H33N5O.HI/c1-5-8-18-15(17)19-11-13-6-9-21(10-7-13)12-14(22)20-16(2,3)4;/h13H,5-12H2,1-4H3,(H,20,22)(H3,17,18,19);1H
InChIKeySMGTXJLYDSYRTN-UHFFFAOYSA-N
XLogP1.55
TPSA82.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.39
LogP ≤ 51.55
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-(3-methylbutylamino)methylidene]amino]methyl]piperidin-1-yl]-N-tert-butylacetamide;hydroiodide
CID 111859766
2-[4-[[[amino-(propan-2-ylamino)methylidene]amino]methyl]piperidin-1-yl]-N-tert-butylacetamide
CID 111859795
2-[4-[[[amino(piperidin-1-yl)methylidene]amino]methyl]piperidin-1-yl]-N-tert-butylacetamide
CID 111859823
1-propyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 110912181
2-(4-aminopiperidin-1-yl)-N-tert-butylacetamide;dihydrochloride
CID 56773517
1-[2-(tert-butylcarbamoylamino)-2-oxoethyl]-N-propylpiperidine-4-carboxamide
CID 134046328
1-tert-butyl-2-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111081762
2-[(3S)-3-aminopyrrolidin-1-yl]-N-tert-butylacetamide
CID 81492142
tert-butyl 4-[[[amino-(3-ethoxypropylamino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 111063009
tert-butyl 2-[[[amino(propylamino)methylidene]amino]methyl]piperidine-1-carboxylate
CID 111085901
2-(cyclobutylmethyl)-1-[(1-propylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111077544
1-octyl-2-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111081760

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[[amino(propylamino)methylidene]amino]methyl]piperidin-1-yl]-N-tert-butylacetamide;hydroiodide?
The IUPAC name of 2-[4-[[[amino(propylamino)methylidene]amino]methyl]piperidin-1-yl]-N-tert-butylacetamide;hydroiodide (CID 111859814) is 2-[4-[[[amino(propylamino)methylidene]amino]methyl]piperidin-1-yl]-N-tert-butylacetamide;hydroiodide.
What is the SMILES notation for 2-[4-[[[amino(propylamino)methylidene]amino]methyl]piperidin-1-yl]-N-tert-butylacetamide;hydroiodide?
The canonical SMILES for 2-[4-[[[amino(propylamino)methylidene]amino]methyl]piperidin-1-yl]-N-tert-butylacetamide;hydroiodide is CCCN/C(N)=N/CC1CCN(CC(=O)NC(C)(C)C)CC1.I.
What is the InChIKey of 2-[4-[[[amino(propylamino)methylidene]amino]methyl]piperidin-1-yl]-N-tert-butylacetamide;hydroiodide?
The InChIKey is SMGTXJLYDSYRTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H33N5O.HI/c1-5-8-18-15(17)19-11-13-6-9-21(10-7-13)12-14(22)20-16(2,3)4;/h13H,5-12H2,1-4H3,(H,20,22)(H3,17,18,19);1H.
What are the key properties of 2-[4-[[[amino(propylamino)methylidene]amino]methyl]piperidin-1-yl]-N-tert-butylacetamide;hydroiodide?
2-[4-[[[amino(propylamino)methylidene]amino]methyl]piperidin-1-yl]-N-tert-butylacetamide;hydroiodide has a molecular weight of 439.39 g/mol, XLogP of 1.55, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[[amino(propylamino)methylidene]amino]methyl]piperidin-1-yl]-N-tert-butylacetamide;hydroiodide is sourced from PubChem (CID 111859814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).