3-[(2S)-2-amino-3-(4-piperidin-4-yloxyphenyl)propoxy]benzenecarboximidamide

C21H28N4O2 — CID 59749372

IUPAC3-[(2S)-2-amino-3-(4-piperidin-4-yloxyphenyl)propoxy]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(OC[C@@H](N)Cc2ccc(OC3CCNCC3)cc2)c1
InChIInChI=1S/C21H28N4O2/c22-17(14-26-20-3-1-2-16(13-20)21(23)24)12-15-4-6-18(7-5-15)27-19-8-10-25-11-9-19/h1-7,13,17,19,25H,8-12,14,22H2,(H3,23,24)/t17-/m0/s1
InChIKeyLAWHZERUFJCAMY-KRWDZBQOSA-N
MW368.48 g/mol
LogP2.05
Rot. Bonds8

About 3-[(2S)-2-amino-3-(4-piperidin-4-yloxyphenyl)propoxy]benzenecarboximidamide

3-[(2S)-2-amino-3-(4-piperidin-4-yloxyphenyl)propoxy]benzenecarboximidamide (PubChem CID 59749372) has the molecular formula C21H28N4O2 and a molecular weight of 368.48 g/mol. Its IUPAC name is 3-[(2S)-2-amino-3-(4-piperidin-4-yloxyphenyl)propoxy]benzenecarboximidamide.

Molecular Properties

Compound Name3-[(2S)-2-amino-3-(4-piperidin-4-yloxyphenyl)propoxy]benzenecarboximidamide
PubChem CID59749372
Molecular FormulaC21H28N4O2
Molecular Weight368.48 g/mol
Exact Mass368.22
IUPAC Name3-[(2S)-2-amino-3-(4-piperidin-4-yloxyphenyl)propoxy]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(OC[C@@H](N)Cc2ccc(OC3CCNCC3)cc2)c1
InChIInChI=1S/C21H28N4O2/c22-17(14-26-20-3-1-2-16(13-20)21(23)24)12-15-4-6-18(7-5-15)27-19-8-10-25-11-9-19/h1-7,13,17,19,25H,8-12,14,22H2,(H3,23,24)/t17-/m0/s1
InChIKeyLAWHZERUFJCAMY-KRWDZBQOSA-N
XLogP2.05
TPSA106.38 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 52.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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

3-(cyclobutylmethoxy)benzenecarboximidamide
CID 42656936
3-[3-(4-carbamimidoylphenoxy)-2-hydroxypropoxy]benzenecarboximidamide
CID 141009968
2-(5-carbamimidoyl-1-benzofuran-2-yl)-3-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoic acid;dihydrochloride
CID 70072969
benzyl 4-[4-[(2S)-3-(3-carbamimidoylphenoxy)-2-(naphthalen-2-ylsulfonylamino)propyl]phenoxy]piperidine-1-carboxylate
CID 59749374
4-hydroxy-3-[(E)-3-(3-piperidin-4-yloxyanilino)prop-1-enyl]benzenecarboximidamide
CID 139942265
3-(cyclopropylmethoxymethoxy)benzenecarboximidamide
CID 106929697
ethyl 2-(5-carbamimidoyl-1-benzothiophen-2-yl)-3-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoate
CID 70074668
3-(5-carbamimidoyl-1H-indol-2-yl)-2-[4-[(3S)-pyrrolidin-3-yl]oxyphenyl]propanoic acid
CID 57213857
N'-diazenyl-4-piperidin-4-yloxybenzenecarboximidamide
CID 174013338
3-(oxolan-2-ylmethoxy)benzenecarboximidamide
CID 24696878
3-(2-phenoxyethoxy)benzenecarboximidamide;hydrochloride
CID 82253521
ethyl 2-[(7-carbamimidoylnaphthalen-2-yl)methyl-(4-piperidin-4-yloxyphenyl)sulfamoyl]butanoate
CID 15392347

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-2-amino-3-(4-piperidin-4-yloxyphenyl)propoxy]benzenecarboximidamide?
The IUPAC name of 3-[(2S)-2-amino-3-(4-piperidin-4-yloxyphenyl)propoxy]benzenecarboximidamide (CID 59749372) is 3-[(2S)-2-amino-3-(4-piperidin-4-yloxyphenyl)propoxy]benzenecarboximidamide.
What is the SMILES notation for 3-[(2S)-2-amino-3-(4-piperidin-4-yloxyphenyl)propoxy]benzenecarboximidamide?
The canonical SMILES for 3-[(2S)-2-amino-3-(4-piperidin-4-yloxyphenyl)propoxy]benzenecarboximidamide is [H]/N=C(\N)c1cccc(OC[C@@H](N)Cc2ccc(OC3CCNCC3)cc2)c1.
What is the InChIKey of 3-[(2S)-2-amino-3-(4-piperidin-4-yloxyphenyl)propoxy]benzenecarboximidamide?
The InChIKey is LAWHZERUFJCAMY-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H28N4O2/c22-17(14-26-20-3-1-2-16(13-20)21(23)24)12-15-4-6-18(7-5-15)27-19-8-10-25-11-9-19/h1-7,13,17,19,25H,8-12,14,22H2,(H3,23,24)/t17-/m0/s1.
What are the key properties of 3-[(2S)-2-amino-3-(4-piperidin-4-yloxyphenyl)propoxy]benzenecarboximidamide?
3-[(2S)-2-amino-3-(4-piperidin-4-yloxyphenyl)propoxy]benzenecarboximidamide has a molecular weight of 368.48 g/mol, XLogP of 2.05, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-2-amino-3-(4-piperidin-4-yloxyphenyl)propoxy]benzenecarboximidamide is sourced from PubChem (CID 59749372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).