1-[4-[4-[2-amino-5-[1-(benzylamino)ethenyl]benzenecarboximidoyl]phenoxy]piperidin-1-yl]propan-1-one

C30H34N4O2 — CID 134567194

IUPAC1-[4-[4-[2-amino-5-[1-(benzylamino)ethenyl]benzenecarboximidoyl]phenoxy]piperidin-1-yl]propan-1-one
SMILES[H]/N=C(\c1ccc(OC2CCN(C(=O)CC)CC2)cc1)c1cc(C(=C)NCc2ccccc2)ccc1N
InChIInChI=1S/C30H34N4O2/c1-3-29(35)34-17-15-26(16-18-34)36-25-12-9-23(10-13-25)30(32)27-19-24(11-14-28(27)31)21(2)33-20-22-7-5-4-6-8-22/h4-14,19,26,32-33H,2-3,15-18,20,31H2,1H3/b32-30+
InChIKeyRUVWNKLEYXJDQH-NHQGMKOOSA-N
MW482.63 g/mol
LogP5.23
Rot. Bonds9

About 1-[4-[4-[2-amino-5-[1-(benzylamino)ethenyl]benzenecarboximidoyl]phenoxy]piperidin-1-yl]propan-1-one

1-[4-[4-[2-amino-5-[1-(benzylamino)ethenyl]benzenecarboximidoyl]phenoxy]piperidin-1-yl]propan-1-one (PubChem CID 134567194) has the molecular formula C30H34N4O2 and a molecular weight of 482.63 g/mol. Its IUPAC name is 1-[4-[4-[2-amino-5-[1-(benzylamino)ethenyl]benzenecarboximidoyl]phenoxy]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[4-[4-[2-amino-5-[1-(benzylamino)ethenyl]benzenecarboximidoyl]phenoxy]piperidin-1-yl]propan-1-one
PubChem CID134567194
Molecular FormulaC30H34N4O2
Molecular Weight482.63 g/mol
Exact Mass482.27
IUPAC Name1-[4-[4-[2-amino-5-[1-(benzylamino)ethenyl]benzenecarboximidoyl]phenoxy]piperidin-1-yl]propan-1-one
SMILES[H]/N=C(\c1ccc(OC2CCN(C(=O)CC)CC2)cc1)c1cc(C(=C)NCc2ccccc2)ccc1N
InChIInChI=1S/C30H34N4O2/c1-3-29(35)34-17-15-26(16-18-34)36-25-12-9-23(10-13-25)30(32)27-19-24(11-14-28(27)31)21(2)33-20-22-7-5-4-6-8-22/h4-14,19,26,32-33H,2-3,15-18,20,31H2,1H3/b32-30+
InChIKeyRUVWNKLEYXJDQH-NHQGMKOOSA-N
XLogP5.23
TPSA91.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.63
LogP ≤ 55.23
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-(1-methylpiperidin-4-yl)oxybenzenecarboximidoyl]benzamide
CID 134567100
4-amino-N-benzyl-3-[4-[[8-(oxetan-3-yl)-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzenecarboximidoyl]benzamide
CID 134567414
4-amino-N-(2-ethyl-2-phenylbutyl)-3-[4-[1-(2-hydroxyethyl)piperidin-4-yl]oxybenzenecarboximidoyl]benzamide
CID 134567428
4-amino-N-(2-ethyl-2-phenylbutyl)-3-[4-[1-(oxetan-3-yl)piperidin-4-yl]oxybenzenecarboximidoyl]benzamide
CID 123660318
4-amino-N-[cyclobutyl(pyridin-2-yl)methyl]-3-[4-(1-methylpiperidin-4-yl)oxybenzenecarboximidoyl]benzamide
CID 134567109
1-[4-amino-3-[4-(1-methylpiperidin-4-yl)oxybenzenecarboximidoyl]phenyl]-3-(2-chlorophenyl)urea
CID 134567191
1-[4-(3-ethylphenoxy)piperidin-1-yl]propan-1-one
CID 110603192
benzyl 4-[4-(aminomethyl)phenoxy]piperidine-1-carboxylate
CID 134822051
N-benzyl-3-(1-but-3-enoylpiperidin-4-yl)oxybenzamide
CID 28957115
4-[[[4-(4-methylphenoxy)piperidine-1-carbonyl]amino]methyl]benzoic acid
CID 122021103
4-[1-(2-methoxyacetyl)piperidin-4-yl]oxy-N-(2-phenylethyl)benzamide
CID 26320229
tert-butyl 4-[4-[2-amino-5-[(2-pyrrolidin-1-yl-2-thiophen-3-ylacetyl)amino]benzenecarboximidoyl]phenoxy]piperidine-1-carboxylate
CID 134567014

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[2-amino-5-[1-(benzylamino)ethenyl]benzenecarboximidoyl]phenoxy]piperidin-1-yl]propan-1-one?
The IUPAC name of 1-[4-[4-[2-amino-5-[1-(benzylamino)ethenyl]benzenecarboximidoyl]phenoxy]piperidin-1-yl]propan-1-one (CID 134567194) is 1-[4-[4-[2-amino-5-[1-(benzylamino)ethenyl]benzenecarboximidoyl]phenoxy]piperidin-1-yl]propan-1-one.
What is the SMILES notation for 1-[4-[4-[2-amino-5-[1-(benzylamino)ethenyl]benzenecarboximidoyl]phenoxy]piperidin-1-yl]propan-1-one?
The canonical SMILES for 1-[4-[4-[2-amino-5-[1-(benzylamino)ethenyl]benzenecarboximidoyl]phenoxy]piperidin-1-yl]propan-1-one is [H]/N=C(\c1ccc(OC2CCN(C(=O)CC)CC2)cc1)c1cc(C(=C)NCc2ccccc2)ccc1N.
What is the InChIKey of 1-[4-[4-[2-amino-5-[1-(benzylamino)ethenyl]benzenecarboximidoyl]phenoxy]piperidin-1-yl]propan-1-one?
The InChIKey is RUVWNKLEYXJDQH-NHQGMKOOSA-N. The full InChI is InChI=1S/C30H34N4O2/c1-3-29(35)34-17-15-26(16-18-34)36-25-12-9-23(10-13-25)30(32)27-19-24(11-14-28(27)31)21(2)33-20-22-7-5-4-6-8-22/h4-14,19,26,32-33H,2-3,15-18,20,31H2,1H3/b32-30+.
What are the key properties of 1-[4-[4-[2-amino-5-[1-(benzylamino)ethenyl]benzenecarboximidoyl]phenoxy]piperidin-1-yl]propan-1-one?
1-[4-[4-[2-amino-5-[1-(benzylamino)ethenyl]benzenecarboximidoyl]phenoxy]piperidin-1-yl]propan-1-one has a molecular weight of 482.63 g/mol, XLogP of 5.23, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[2-amino-5-[1-(benzylamino)ethenyl]benzenecarboximidoyl]phenoxy]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 134567194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).