1-benzylpiperidin-4-amine;N-(1-benzylpiperidin-4-yl)-2-(4-iodophenoxy)acetamide;2-(4-iodophenoxy)acetic acid

C40H48I2N4O5 — CID 158779633

IUPAC1-benzylpiperidin-4-amine;N-(1-benzylpiperidin-4-yl)-2-(4-iodophenoxy)acetamide;2-(4-iodophenoxy)acetic acid
SMILESNC1CCN(Cc2ccccc2)CC1.O=C(COc1ccc(I)cc1)NC1CCN(Cc2ccccc2)CC1.O=C(O)COc1ccc(I)cc1
InChIInChI=1S/C20H23IN2O2.C12H18N2.C8H7IO3/c21-17-6-8-19(9-7-17)25-15-20(24)22-18-10-12-23(13-11-18)14-16-4-2-1-3-5-16;13-12-6-8-14(9-7-12)10-11-4-2-1-3-5-11;9-6-1-3-7(4-2-6)12-5-8(10)11/h1-9,18H,10-15H2,(H,22,24);1-5,12H,6-10,13H2;1-4H,5H2,(H,10,11)
InChIKeyIQXGJJPVUHIICA-UHFFFAOYSA-N
MW918.65 g/mol
LogP6.82
Rot. Bonds11

About 1-benzylpiperidin-4-amine;N-(1-benzylpiperidin-4-yl)-2-(4-iodophenoxy)acetamide;2-(4-iodophenoxy)acetic acid

1-benzylpiperidin-4-amine;N-(1-benzylpiperidin-4-yl)-2-(4-iodophenoxy)acetamide;2-(4-iodophenoxy)acetic acid (PubChem CID 158779633) has the molecular formula C40H48I2N4O5 and a molecular weight of 918.65 g/mol. Its IUPAC name is 1-benzylpiperidin-4-amine;N-(1-benzylpiperidin-4-yl)-2-(4-iodophenoxy)acetamide;2-(4-iodophenoxy)acetic acid.

Molecular Properties

Compound Name1-benzylpiperidin-4-amine;N-(1-benzylpiperidin-4-yl)-2-(4-iodophenoxy)acetamide;2-(4-iodophenoxy)acetic acid
PubChem CID158779633
Molecular FormulaC40H48I2N4O5
Molecular Weight918.65 g/mol
Exact Mass918.17
IUPAC Name1-benzylpiperidin-4-amine;N-(1-benzylpiperidin-4-yl)-2-(4-iodophenoxy)acetamide;2-(4-iodophenoxy)acetic acid
SMILESNC1CCN(Cc2ccccc2)CC1.O=C(COc1ccc(I)cc1)NC1CCN(Cc2ccccc2)CC1.O=C(O)COc1ccc(I)cc1
InChIInChI=1S/C20H23IN2O2.C12H18N2.C8H7IO3/c21-17-6-8-19(9-7-17)25-15-20(24)22-18-10-12-23(13-11-18)14-16-4-2-1-3-5-16;13-12-6-8-14(9-7-12)10-11-4-2-1-3-5-11;9-6-1-3-7(4-2-6)12-5-8(10)11/h1-9,18H,10-15H2,(H,22,24);1-5,12H,6-10,13H2;1-4H,5H2,(H,10,11)
InChIKeyIQXGJJPVUHIICA-UHFFFAOYSA-N
XLogP6.82
TPSA117.36 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500918.65
LogP ≤ 56.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-(1-benzylpiperidin-4-yl)-2-[4-(trifluoromethyl)phenoxy]acetamide
CID 46488361
2-(4-aminophenoxy)-N-(1-benzylpiperidin-3-yl)acetamide
CID 113239292
N-(1-benzylpiperidin-4-yl)-2-methoxyacetamide
CID 836236
N-cyclohexyl-2-(4-iodophenoxy)acetamide
CID 1313853
N-[1-[2-(4-iodophenoxy)acetyl]piperidin-4-yl]-3-phenylpropanamide
CID 55692445
N-[1-[(4-chloro-3-methylphenyl)methyl]piperidin-4-yl]-2-(4-phenylphenoxy)acetamide
CID 165094374
N-(1-benzylpiperidin-4-yl)-2-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenoxy]acetamide
CID 175194789
N-(1-benzylpiperidin-4-yl)-2-[4-[3-(4-bromophenyl)-3-oxoprop-1-enyl]phenoxy]acetamide
CID 175366667
N-[1-[(3-methylphenyl)methyl]piperidin-4-yl]-2-[(2-phenoxyacetyl)amino]acetamide
CID 55735415
N-(1-benzylpiperidin-4-yl)-2-[4-[1-bicyclo[4.1.1]octanyl(difluoro)methyl]phenoxy]acetamide
CID 171475320
N-[(1-benzylpiperidin-4-yl)methyl]-2-(4-methylphenoxy)acetamide
CID 16895737
N-(1-benzylpiperidin-4-yl)-2-(2-chloro-4-fluorophenoxy)acetamide
CID 17250306

Frequently Asked Questions

What is the IUPAC name of 1-benzylpiperidin-4-amine;N-(1-benzylpiperidin-4-yl)-2-(4-iodophenoxy)acetamide;2-(4-iodophenoxy)acetic acid?
The IUPAC name of 1-benzylpiperidin-4-amine;N-(1-benzylpiperidin-4-yl)-2-(4-iodophenoxy)acetamide;2-(4-iodophenoxy)acetic acid (CID 158779633) is 1-benzylpiperidin-4-amine;N-(1-benzylpiperidin-4-yl)-2-(4-iodophenoxy)acetamide;2-(4-iodophenoxy)acetic acid.
What is the SMILES notation for 1-benzylpiperidin-4-amine;N-(1-benzylpiperidin-4-yl)-2-(4-iodophenoxy)acetamide;2-(4-iodophenoxy)acetic acid?
The canonical SMILES for 1-benzylpiperidin-4-amine;N-(1-benzylpiperidin-4-yl)-2-(4-iodophenoxy)acetamide;2-(4-iodophenoxy)acetic acid is NC1CCN(Cc2ccccc2)CC1.O=C(COc1ccc(I)cc1)NC1CCN(Cc2ccccc2)CC1.O=C(O)COc1ccc(I)cc1.
What is the InChIKey of 1-benzylpiperidin-4-amine;N-(1-benzylpiperidin-4-yl)-2-(4-iodophenoxy)acetamide;2-(4-iodophenoxy)acetic acid?
The InChIKey is IQXGJJPVUHIICA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23IN2O2.C12H18N2.C8H7IO3/c21-17-6-8-19(9-7-17)25-15-20(24)22-18-10-12-23(13-11-18)14-16-4-2-1-3-5-16;13-12-6-8-14(9-7-12)10-11-4-2-1-3-5-11;9-6-1-3-7(4-2-6)12-5-8(10)11/h1-9,18H,10-15H2,(H,22,24);1-5,12H,6-10,13H2;1-4H,5H2,(H,10,11).
What are the key properties of 1-benzylpiperidin-4-amine;N-(1-benzylpiperidin-4-yl)-2-(4-iodophenoxy)acetamide;2-(4-iodophenoxy)acetic acid?
1-benzylpiperidin-4-amine;N-(1-benzylpiperidin-4-yl)-2-(4-iodophenoxy)acetamide;2-(4-iodophenoxy)acetic acid has a molecular weight of 918.65 g/mol, XLogP of 6.82, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzylpiperidin-4-amine;N-(1-benzylpiperidin-4-yl)-2-(4-iodophenoxy)acetamide;2-(4-iodophenoxy)acetic acid is sourced from PubChem (CID 158779633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).