2-[[4-(diaminomethylideneamino)piperidin-1-yl]amino]propanoic acid

C9H19N5O2 — CID 70080616

IUPAC2-[[4-(diaminomethylideneamino)piperidin-1-yl]amino]propanoic acid
SMILESCC(NN1CCC(N=C(N)N)CC1)C(=O)O
InChIInChI=1S/C9H19N5O2/c1-6(8(15)16)13-14-4-2-7(3-5-14)12-9(10)11/h6-7,13H,2-5H2,1H3,(H,15,16)(H4,10,11,12)
InChIKeyLQIHYOANZAVWOF-UHFFFAOYSA-N
MW229.28 g/mol
LogP-1.30
Rot. Bonds4

About 2-[[4-(diaminomethylideneamino)piperidin-1-yl]amino]propanoic acid

2-[[4-(diaminomethylideneamino)piperidin-1-yl]amino]propanoic acid (PubChem CID 70080616) has the molecular formula C9H19N5O2 and a molecular weight of 229.28 g/mol. Its IUPAC name is 2-[[4-(diaminomethylideneamino)piperidin-1-yl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[4-(diaminomethylideneamino)piperidin-1-yl]amino]propanoic acid
PubChem CID70080616
Molecular FormulaC9H19N5O2
Molecular Weight229.28 g/mol
Exact Mass229.15
IUPAC Name2-[[4-(diaminomethylideneamino)piperidin-1-yl]amino]propanoic acid
SMILESCC(NN1CCC(N=C(N)N)CC1)C(=O)O
InChIInChI=1S/C9H19N5O2/c1-6(8(15)16)13-14-4-2-7(3-5-14)12-9(10)11/h6-7,13H,2-5H2,1H3,(H,15,16)(H4,10,11,12)
InChIKeyLQIHYOANZAVWOF-UHFFFAOYSA-N
XLogP-1.30
TPSA116.97 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 5-1.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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-methylpiperidin-1-yl)amino]propanoic acid
CID 166794426
(2R)-2-acetamido-2-[4-(diaminomethylideneamino)cyclohexyl]acetic acid
CID 22840786
2-(1-methylsulfonylpiperidin-4-yl)guanidine
CID 67053473
2-[1-[2-(methylamino)ethyl]piperidin-4-yl]guanidine
CID 123297716
3-(diaminomethylideneamino)piperidine-1-carboxylic acid
CID 77306150
2-[6-[[4-(diaminomethylideneamino)cyclohexyl]amino]purin-9-yl]propanoic acid
CID 142627546
2-[(2-carbamoylpyrrolidine-1-carbonyl)amino]propanoic acid
CID 61200145
(3S)-4-amino-3-[[[4-(diaminomethylideneamino)cyclohexanecarbonyl]amino]carbamoylamino]-4-oxobutanoic acid
CID 10406035
cis-(1S,3R)-3-(diaminomethylideneamino)cyclopentane-1-carboxylic acid
CID 68554300
(2S)-2-(cyclopropylamino)propanamide
CID 28835909
2-(1-acetylpiperidin-4-yl)-1-methylideneguanidine
CID 172590330
2-[(4-methylpiperazin-1-yl)carbamoylamino]propanoic acid
CID 83020744

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(diaminomethylideneamino)piperidin-1-yl]amino]propanoic acid?
The IUPAC name of 2-[[4-(diaminomethylideneamino)piperidin-1-yl]amino]propanoic acid (CID 70080616) is 2-[[4-(diaminomethylideneamino)piperidin-1-yl]amino]propanoic acid.
What is the SMILES notation for 2-[[4-(diaminomethylideneamino)piperidin-1-yl]amino]propanoic acid?
The canonical SMILES for 2-[[4-(diaminomethylideneamino)piperidin-1-yl]amino]propanoic acid is CC(NN1CCC(N=C(N)N)CC1)C(=O)O.
What is the InChIKey of 2-[[4-(diaminomethylideneamino)piperidin-1-yl]amino]propanoic acid?
The InChIKey is LQIHYOANZAVWOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19N5O2/c1-6(8(15)16)13-14-4-2-7(3-5-14)12-9(10)11/h6-7,13H,2-5H2,1H3,(H,15,16)(H4,10,11,12).
What are the key properties of 2-[[4-(diaminomethylideneamino)piperidin-1-yl]amino]propanoic acid?
2-[[4-(diaminomethylideneamino)piperidin-1-yl]amino]propanoic acid has a molecular weight of 229.28 g/mol, XLogP of -1.30, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(diaminomethylideneamino)piperidin-1-yl]amino]propanoic acid is sourced from PubChem (CID 70080616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).