4-amino-N-benzyl-3-[4-(1-methylpiperidin-4-yl)oxybenzenecarboximidoyl]benzamide

C27H30N4O2 — CID 134567100

IUPAC4-amino-N-benzyl-3-[4-(1-methylpiperidin-4-yl)oxybenzenecarboximidoyl]benzamide
SMILES[H]/N=C(\c1ccc(OC2CCN(C)CC2)cc1)c1cc(C(=O)NCc2ccccc2)ccc1N
InChIInChI=1S/C27H30N4O2/c1-31-15-13-23(14-16-31)33-22-10-7-20(8-11-22)26(29)24-17-21(9-12-25(24)28)27(32)30-18-19-5-3-2-4-6-19/h2-12,17,23,29H,13-16,18,28H2,1H3,(H,30,32)/b29-26+
InChIKeyJZWPVVYVEZBSGU-PBBVDAKRSA-N
MW442.56 g/mol
LogP4.09
Rot. Bonds7

About 4-amino-N-benzyl-3-[4-(1-methylpiperidin-4-yl)oxybenzenecarboximidoyl]benzamide

4-amino-N-benzyl-3-[4-(1-methylpiperidin-4-yl)oxybenzenecarboximidoyl]benzamide (PubChem CID 134567100) has the molecular formula C27H30N4O2 and a molecular weight of 442.56 g/mol. Its IUPAC name is 4-amino-N-benzyl-3-[4-(1-methylpiperidin-4-yl)oxybenzenecarboximidoyl]benzamide.

Molecular Properties

Compound Name4-amino-N-benzyl-3-[4-(1-methylpiperidin-4-yl)oxybenzenecarboximidoyl]benzamide
PubChem CID134567100
Molecular FormulaC27H30N4O2
Molecular Weight442.56 g/mol
Exact Mass442.24
IUPAC Name4-amino-N-benzyl-3-[4-(1-methylpiperidin-4-yl)oxybenzenecarboximidoyl]benzamide
SMILES[H]/N=C(\c1ccc(OC2CCN(C)CC2)cc1)c1cc(C(=O)NCc2ccccc2)ccc1N
InChIInChI=1S/C27H30N4O2/c1-31-15-13-23(14-16-31)33-22-10-7-20(8-11-22)26(29)24-17-21(9-12-25(24)28)27(32)30-18-19-5-3-2-4-6-19/h2-12,17,23,29H,13-16,18,28H2,1H3,(H,30,32)/b29-26+
InChIKeyJZWPVVYVEZBSGU-PBBVDAKRSA-N
XLogP4.09
TPSA91.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.56
LogP ≤ 54.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-amino-N-benzyl-3-[4-[[8-(oxetan-3-yl)-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzenecarboximidoyl]benzamide
CID 134567414
1-[4-[4-[2-amino-5-[1-(benzylamino)ethenyl]benzenecarboximidoyl]phenoxy]piperidin-1-yl]propan-1-one
CID 134567194
4-amino-N-(2-ethyl-2-phenylbutyl)-3-[4-[1-(2-hydroxyethyl)piperidin-4-yl]oxybenzenecarboximidoyl]benzamide
CID 134567428
4-amino-N-[cyclobutyl(pyridin-2-yl)methyl]-3-[4-(1-methylpiperidin-4-yl)oxybenzenecarboximidoyl]benzamide
CID 134567109
4-amino-N-(2-ethyl-2-phenylbutyl)-3-[4-[1-(oxetan-3-yl)piperidin-4-yl]oxybenzenecarboximidoyl]benzamide
CID 123660318
1-[4-amino-3-[4-(1-methylpiperidin-4-yl)oxybenzenecarboximidoyl]phenyl]-3-(2-chlorophenyl)urea
CID 134567191
1-[[4-(1-methylpiperidin-4-yl)oxyphenyl]methyl]-3-phenylurea
CID 50875367
2-benzyl-N-[[3-(1-methylpiperidin-4-yl)oxyphenyl]methyl]benzamide
CID 69193811
methyl 2-amino-5-(1-methylpiperidin-4-yl)oxybenzoate
CID 61307094
N-benzyl-3-[1-(2,2-dimethylpropyl)piperidin-4-yl]oxybenzamide
CID 42526081
4-amino-N-(5-benzyl-1-methylpiperidin-3-yl)-3-(pyridine-4-carboximidoyl)benzamide
CID 88875593
4-amino-3-carbamimidoyl-N-[(3-methoxyphenyl)methyl]benzamide
CID 89175244

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-benzyl-3-[4-(1-methylpiperidin-4-yl)oxybenzenecarboximidoyl]benzamide?
The IUPAC name of 4-amino-N-benzyl-3-[4-(1-methylpiperidin-4-yl)oxybenzenecarboximidoyl]benzamide (CID 134567100) is 4-amino-N-benzyl-3-[4-(1-methylpiperidin-4-yl)oxybenzenecarboximidoyl]benzamide.
What is the SMILES notation for 4-amino-N-benzyl-3-[4-(1-methylpiperidin-4-yl)oxybenzenecarboximidoyl]benzamide?
The canonical SMILES for 4-amino-N-benzyl-3-[4-(1-methylpiperidin-4-yl)oxybenzenecarboximidoyl]benzamide is [H]/N=C(\c1ccc(OC2CCN(C)CC2)cc1)c1cc(C(=O)NCc2ccccc2)ccc1N.
What is the InChIKey of 4-amino-N-benzyl-3-[4-(1-methylpiperidin-4-yl)oxybenzenecarboximidoyl]benzamide?
The InChIKey is JZWPVVYVEZBSGU-PBBVDAKRSA-N. The full InChI is InChI=1S/C27H30N4O2/c1-31-15-13-23(14-16-31)33-22-10-7-20(8-11-22)26(29)24-17-21(9-12-25(24)28)27(32)30-18-19-5-3-2-4-6-19/h2-12,17,23,29H,13-16,18,28H2,1H3,(H,30,32)/b29-26+.
What are the key properties of 4-amino-N-benzyl-3-[4-(1-methylpiperidin-4-yl)oxybenzenecarboximidoyl]benzamide?
4-amino-N-benzyl-3-[4-(1-methylpiperidin-4-yl)oxybenzenecarboximidoyl]benzamide has a molecular weight of 442.56 g/mol, XLogP of 4.09, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-benzyl-3-[4-(1-methylpiperidin-4-yl)oxybenzenecarboximidoyl]benzamide is sourced from PubChem (CID 134567100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).