amino 3-[[(E)-[4-(4-phenylpiperazin-1-yl)phenyl]methylideneamino]carbamoyl]benzoate

C25H25N5O3 — CID 143217387

IUPACamino 3-[[(E)-[4-(4-phenylpiperazin-1-yl)phenyl]methylideneamino]carbamoyl]benzoate
SMILESNOC(=O)c1cccc(C(=O)N/N=C/c2ccc(N3CCN(c4ccccc4)CC3)cc2)c1
InChIInChI=1S/C25H25N5O3/c26-33-25(32)21-6-4-5-20(17-21)24(31)28-27-18-19-9-11-23(12-10-19)30-15-13-29(14-16-30)22-7-2-1-3-8-22/h1-12,17-18H,13-16,26H2,(H,28,31)/b27-18+
InChIKeyNLULUWJEDUJUCL-OVVQPSECSA-N
MW443.51 g/mol
LogP2.81
Rot. Bonds6

About amino 3-[[(E)-[4-(4-phenylpiperazin-1-yl)phenyl]methylideneamino]carbamoyl]benzoate

amino 3-[[(E)-[4-(4-phenylpiperazin-1-yl)phenyl]methylideneamino]carbamoyl]benzoate (PubChem CID 143217387) has the molecular formula C25H25N5O3 and a molecular weight of 443.51 g/mol. Its IUPAC name is amino 3-[[(E)-[4-(4-phenylpiperazin-1-yl)phenyl]methylideneamino]carbamoyl]benzoate.

Molecular Properties

Compound Nameamino 3-[[(E)-[4-(4-phenylpiperazin-1-yl)phenyl]methylideneamino]carbamoyl]benzoate
PubChem CID143217387
Molecular FormulaC25H25N5O3
Molecular Weight443.51 g/mol
Exact Mass443.20
IUPAC Nameamino 3-[[(E)-[4-(4-phenylpiperazin-1-yl)phenyl]methylideneamino]carbamoyl]benzoate
SMILESNOC(=O)c1cccc(C(=O)N/N=C/c2ccc(N3CCN(c4ccccc4)CC3)cc2)c1
InChIInChI=1S/C25H25N5O3/c26-33-25(32)21-6-4-5-20(17-21)24(31)28-27-18-19-9-11-23(12-10-19)30-15-13-29(14-16-30)22-7-2-1-3-8-22/h1-12,17-18H,13-16,26H2,(H,28,31)/b27-18+
InChIKeyNLULUWJEDUJUCL-OVVQPSECSA-N
XLogP2.81
TPSA100.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.51
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[(E)-benzylideneamino]-3-hydroxybenzamide
CID 6869110
N-[(Z)-(4-morpholin-4-ylphenyl)methylideneamino]-3-nitrobenzamide
CID 6073510
N-[(E)-[3-[(E)-(benzoylhydrazinylidene)methyl]-5-[(Z)-(benzoylhydrazinylidene)methyl]phenyl]methylideneamino]benzamide
CID 45048078
[4-[(Z)-[(3-aminobenzoyl)hydrazinylidene]methyl]phenyl] benzoate
CID 110512271
[3,5-bis[(E)-(diaminomethylhydrazinylidene)methyl]phenyl]-(4-phenylpiperazin-1-yl)methanone
CID 164810264
N-[(Z)-benzylideneamino]-3-chlorobenzamide
CID 5409510
N-[(4-bromophenyl)methylideneamino]-4-[(4-phenylpiperazin-1-yl)methyl]benzamide
CID 3788046
N-[(4-methoxyphenyl)methylideneamino]-2-phenyl-1,3-dihydroisoindole-5-carboxamide
CID 1240254
4-[(Z)-[(3-fluorobenzoyl)hydrazinylidene]methyl]benzoic acid
CID 5391553
N-(benzylideneamino)-3-methoxybenzamide
CID 3517169
N-[(E)-(4-hydroxyphenyl)methylideneamino]-4-morpholin-4-ylbenzamide
CID 135932618
[4-[(benzoylhydrazinylidene)methyl]phenyl] 3-methylbenzoate
CID 4244003

Frequently Asked Questions

What is the IUPAC name of amino 3-[[(E)-[4-(4-phenylpiperazin-1-yl)phenyl]methylideneamino]carbamoyl]benzoate?
The IUPAC name of amino 3-[[(E)-[4-(4-phenylpiperazin-1-yl)phenyl]methylideneamino]carbamoyl]benzoate (CID 143217387) is amino 3-[[(E)-[4-(4-phenylpiperazin-1-yl)phenyl]methylideneamino]carbamoyl]benzoate.
What is the SMILES notation for amino 3-[[(E)-[4-(4-phenylpiperazin-1-yl)phenyl]methylideneamino]carbamoyl]benzoate?
The canonical SMILES for amino 3-[[(E)-[4-(4-phenylpiperazin-1-yl)phenyl]methylideneamino]carbamoyl]benzoate is NOC(=O)c1cccc(C(=O)N/N=C/c2ccc(N3CCN(c4ccccc4)CC3)cc2)c1.
What is the InChIKey of amino 3-[[(E)-[4-(4-phenylpiperazin-1-yl)phenyl]methylideneamino]carbamoyl]benzoate?
The InChIKey is NLULUWJEDUJUCL-OVVQPSECSA-N. The full InChI is InChI=1S/C25H25N5O3/c26-33-25(32)21-6-4-5-20(17-21)24(31)28-27-18-19-9-11-23(12-10-19)30-15-13-29(14-16-30)22-7-2-1-3-8-22/h1-12,17-18H,13-16,26H2,(H,28,31)/b27-18+.
What are the key properties of amino 3-[[(E)-[4-(4-phenylpiperazin-1-yl)phenyl]methylideneamino]carbamoyl]benzoate?
amino 3-[[(E)-[4-(4-phenylpiperazin-1-yl)phenyl]methylideneamino]carbamoyl]benzoate has a molecular weight of 443.51 g/mol, XLogP of 2.81, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for amino 3-[[(E)-[4-(4-phenylpiperazin-1-yl)phenyl]methylideneamino]carbamoyl]benzoate is sourced from PubChem (CID 143217387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).