N'-amino-1-[[4-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]phenyl]methyl]piperidine-4-carboximidamide

C21H26N4O2 — CID 154038971

IUPACN'-amino-1-[[4-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]phenyl]methyl]piperidine-4-carboximidamide
SMILESNN=C(N)C1CCN(Cc2ccc([C@H]3COc4ccccc4O3)cc2)CC1
InChIInChI=1S/C21H26N4O2/c22-21(24-23)17-9-11-25(12-10-17)13-15-5-7-16(8-6-15)20-14-26-18-3-1-2-4-19(18)27-20/h1-8,17,20H,9-14,23H2,(H2,22,24)/t20-/m1/s1
InChIKeyLUUNVTVDZLMCFR-HXUWFJFHSA-N
MW366.47 g/mol
LogP2.64
Rot. Bonds4

About N'-amino-1-[[4-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]phenyl]methyl]piperidine-4-carboximidamide

N'-amino-1-[[4-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]phenyl]methyl]piperidine-4-carboximidamide (PubChem CID 154038971) has the molecular formula C21H26N4O2 and a molecular weight of 366.47 g/mol. Its IUPAC name is N'-amino-1-[[4-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]phenyl]methyl]piperidine-4-carboximidamide.

Molecular Properties

Compound NameN'-amino-1-[[4-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]phenyl]methyl]piperidine-4-carboximidamide
PubChem CID154038971
Molecular FormulaC21H26N4O2
Molecular Weight366.47 g/mol
Exact Mass366.21
IUPAC NameN'-amino-1-[[4-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]phenyl]methyl]piperidine-4-carboximidamide
SMILESNN=C(N)C1CCN(Cc2ccc([C@H]3COc4ccccc4O3)cc2)CC1
InChIInChI=1S/C21H26N4O2/c22-21(24-23)17-9-11-25(12-10-17)13-15-5-7-16(8-6-15)20-14-26-18-3-1-2-4-19(18)27-20/h1-8,17,20H,9-14,23H2,(H2,22,24)/t20-/m1/s1
InChIKeyLUUNVTVDZLMCFR-HXUWFJFHSA-N
XLogP2.64
TPSA86.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.47
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N'-amino-1-[[4-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]phenyl]methyl]piperidine-4-carboximidamide with MolForge

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Related Compounds

1-[[4-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]phenyl]methyl]piperidine-4-carboxylic acid
CID 66547107
[1-[[4-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]phenyl]methyl]piperidin-4-yl]urea
CID 66547786
1-[[4-(2,3-dihydro-1,4-benzodioxin-3-yl)phenyl]methyl]-4-methylsulfanylpiperidine
CID 129107711
N-[1-[[4-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]phenyl]methyl]piperidin-4-yl]methanesulfonamide
CID 66547789
4-[1-[[4-(2,3-dihydro-1,4-benzodioxin-3-yl)phenyl]methyl]piperidin-4-yl]benzoic acid
CID 77137132
(2R,3R,4R,5S)-6-[1-[[4-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]phenyl]methyl]piperidine-4-carbonyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 169438113
8-[[4-(2,3-dihydro-1,4-benzodioxin-3-yl)phenyl]methyl]-2-methyl-2,8-diazaspiro[4.5]decan-1-one
CID 78164155
4-[[1-[[4-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]phenyl]methyl]piperidin-4-yl]methyl]benzoic acid;methyl 4-[[1-[[4-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]phenyl]methyl]piperidin-4-yl]methyl]benzoate
CID 159934450
1-[[4-(3,4-dihydro-2H-1,5-benzodioxepin-3-yl)phenyl]methyl]pyrrolidine
CID 129107625
3-(4-chlorophenyl)-2,3-dihydro-1,4-benzodioxine
CID 102390074
4-[[4-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl)phenyl]methyl]piperazine-1-carboxamide
CID 78164220
1-[[4-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)phenyl]methyl]-N,N-dimethylpiperidine-4-carboxamide
CID 129168549

Frequently Asked Questions

What is the IUPAC name of N'-amino-1-[[4-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]phenyl]methyl]piperidine-4-carboximidamide?
The IUPAC name of N'-amino-1-[[4-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]phenyl]methyl]piperidine-4-carboximidamide (CID 154038971) is N'-amino-1-[[4-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]phenyl]methyl]piperidine-4-carboximidamide.
What is the SMILES notation for N'-amino-1-[[4-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]phenyl]methyl]piperidine-4-carboximidamide?
The canonical SMILES for N'-amino-1-[[4-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]phenyl]methyl]piperidine-4-carboximidamide is NN=C(N)C1CCN(Cc2ccc([C@H]3COc4ccccc4O3)cc2)CC1.
What is the InChIKey of N'-amino-1-[[4-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]phenyl]methyl]piperidine-4-carboximidamide?
The InChIKey is LUUNVTVDZLMCFR-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H26N4O2/c22-21(24-23)17-9-11-25(12-10-17)13-15-5-7-16(8-6-15)20-14-26-18-3-1-2-4-19(18)27-20/h1-8,17,20H,9-14,23H2,(H2,22,24)/t20-/m1/s1.
What are the key properties of N'-amino-1-[[4-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]phenyl]methyl]piperidine-4-carboximidamide?
N'-amino-1-[[4-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]phenyl]methyl]piperidine-4-carboximidamide has a molecular weight of 366.47 g/mol, XLogP of 2.64, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-amino-1-[[4-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]phenyl]methyl]piperidine-4-carboximidamide is sourced from PubChem (CID 154038971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).