[3-[[4-[[[(E)-3-cyclopentylbut-2-enoyl]amino]methyl]phenyl]carbamoyl]phenyl] acetate

C25H28N2O4 — CID 108928541

IUPAC[3-[[4-[[[(E)-3-cyclopentylbut-2-enoyl]amino]methyl]phenyl]carbamoyl]phenyl] acetate
SMILESCC(=O)Oc1cccc(C(=O)Nc2ccc(CNC(=O)/C=C(\C)C3CCCC3)cc2)c1
InChIInChI=1S/C25H28N2O4/c1-17(20-6-3-4-7-20)14-24(29)26-16-19-10-12-22(13-11-19)27-25(30)21-8-5-9-23(15-21)31-18(2)28/h5,8-15,20H,3-4,6-7,16H2,1-2H3,(H,26,29)(H,27,30)/b17-14+
InChIKeyRKHXQDZFLMKFSK-SAPNQHFASA-N
MW420.51 g/mol
LogP4.62
Rot. Bonds7

About [3-[[4-[[[(E)-3-cyclopentylbut-2-enoyl]amino]methyl]phenyl]carbamoyl]phenyl] acetate

[3-[[4-[[[(E)-3-cyclopentylbut-2-enoyl]amino]methyl]phenyl]carbamoyl]phenyl] acetate (PubChem CID 108928541) has the molecular formula C25H28N2O4 and a molecular weight of 420.51 g/mol. Its IUPAC name is [3-[[4-[[[(E)-3-cyclopentylbut-2-enoyl]amino]methyl]phenyl]carbamoyl]phenyl] acetate.

Molecular Properties

Compound Name[3-[[4-[[[(E)-3-cyclopentylbut-2-enoyl]amino]methyl]phenyl]carbamoyl]phenyl] acetate
PubChem CID108928541
Molecular FormulaC25H28N2O4
Molecular Weight420.51 g/mol
Exact Mass420.20
IUPAC Name[3-[[4-[[[(E)-3-cyclopentylbut-2-enoyl]amino]methyl]phenyl]carbamoyl]phenyl] acetate
SMILESCC(=O)Oc1cccc(C(=O)Nc2ccc(CNC(=O)/C=C(\C)C3CCCC3)cc2)c1
InChIInChI=1S/C25H28N2O4/c1-17(20-6-3-4-7-20)14-24(29)26-16-19-10-12-22(13-11-19)27-25(30)21-8-5-9-23(15-21)31-18(2)28/h5,8-15,20H,3-4,6-7,16H2,1-2H3,(H,26,29)(H,27,30)/b17-14+
InChIKeyRKHXQDZFLMKFSK-SAPNQHFASA-N
XLogP4.62
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[3-[[4-[(2,2-dimethylpropanoylamino)methyl]phenyl]carbamoyl]phenyl] acetate
CID 108928421
[3-[[4-[[[2-(4-chlorophenyl)acetyl]amino]methyl]phenyl]carbamoyl]phenyl] acetate
CID 108928447
[3-[[4-(prop-2-enoylamino)phenyl]methylcarbamoyl]phenyl] acetate
CID 108928514
[3-[[4-[[(4-methoxybenzoyl)amino]methyl]phenyl]carbamoyl]phenyl] acetate
CID 108928173
[3-[[3-[[[(E)-3,4-dimethylpent-2-enoyl]amino]methyl]phenyl]carbamoyl]phenyl] acetate
CID 108929319
[3-[[4-(2-methylprop-2-enoylamino)phenyl]methylcarbamoyl]phenyl] acetate
CID 108928520
[3-[[4-[[[2-(4-chlorophenoxy)acetyl]amino]methyl]phenyl]carbamoyl]phenyl] acetate
CID 108928317
[3-[[4-[[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]methyl]phenyl]carbamoyl]phenyl] acetate
CID 108928275
[3-[[4-(propanoylamino)phenyl]carbamoyl]phenyl] acetate
CID 108927681
[3-[[4-[[2-(4-chlorophenyl)acetyl]amino]phenyl]carbamoyl]phenyl] acetate
CID 108927723
[3-[[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]carbamoyl]phenyl] acetate
CID 108927597
[3-[[4-[[(E)-3,4,4-trimethylpent-2-enoyl]amino]phenyl]carbamoyl]phenyl] acetate
CID 108927773

Frequently Asked Questions

What is the IUPAC name of [3-[[4-[[[(E)-3-cyclopentylbut-2-enoyl]amino]methyl]phenyl]carbamoyl]phenyl] acetate?
The IUPAC name of [3-[[4-[[[(E)-3-cyclopentylbut-2-enoyl]amino]methyl]phenyl]carbamoyl]phenyl] acetate (CID 108928541) is [3-[[4-[[[(E)-3-cyclopentylbut-2-enoyl]amino]methyl]phenyl]carbamoyl]phenyl] acetate.
What is the SMILES notation for [3-[[4-[[[(E)-3-cyclopentylbut-2-enoyl]amino]methyl]phenyl]carbamoyl]phenyl] acetate?
The canonical SMILES for [3-[[4-[[[(E)-3-cyclopentylbut-2-enoyl]amino]methyl]phenyl]carbamoyl]phenyl] acetate is CC(=O)Oc1cccc(C(=O)Nc2ccc(CNC(=O)/C=C(\C)C3CCCC3)cc2)c1.
What is the InChIKey of [3-[[4-[[[(E)-3-cyclopentylbut-2-enoyl]amino]methyl]phenyl]carbamoyl]phenyl] acetate?
The InChIKey is RKHXQDZFLMKFSK-SAPNQHFASA-N. The full InChI is InChI=1S/C25H28N2O4/c1-17(20-6-3-4-7-20)14-24(29)26-16-19-10-12-22(13-11-19)27-25(30)21-8-5-9-23(15-21)31-18(2)28/h5,8-15,20H,3-4,6-7,16H2,1-2H3,(H,26,29)(H,27,30)/b17-14+.
What are the key properties of [3-[[4-[[[(E)-3-cyclopentylbut-2-enoyl]amino]methyl]phenyl]carbamoyl]phenyl] acetate?
[3-[[4-[[[(E)-3-cyclopentylbut-2-enoyl]amino]methyl]phenyl]carbamoyl]phenyl] acetate has a molecular weight of 420.51 g/mol, XLogP of 4.62, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[4-[[[(E)-3-cyclopentylbut-2-enoyl]amino]methyl]phenyl]carbamoyl]phenyl] acetate is sourced from PubChem (CID 108928541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).